N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-3-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 839414
• 分子式: C27H33N5O4
• 平均质量: 491.58202
• 单一同位素质量: 491.25325456
• SMILES: c12c(c(cc(=O)n1CCN(CC2)C/C=C/c1ccc(cc1)OC)OC)C(=O)NCCCn1cncc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCCn1cncc1)CCN(CC2)C/C=C/c1ccc(cc1)OC
• InChI: InChI=1S/C27H33N5O4/c1-35-22-8-6-21(7-9-22)5-3-13-30-15-10-23-26(24(36-2)19-25(33)32(23)18-17-30)27(34)29-11-4-14-31-16-12-28-20-31/h3,5-9,12,16,19-20H,4,10-11,13-15,17-18H2,1-2H3,(H,29,34)/b5-3+
• InChIKey: QSMCLZKCVOYADC-HWKANZROSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-3-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-9-methoxy-3-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-3-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 15.277399
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1222979
• LogD (pH = 7.4): 0.5417137
• Log P: 0.70208734
• 摩尔折射率: 142.4899 cm^3
• 极化性: 53.093094 Å^3
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.11
• LOG S: -4.41
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 8