N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-7-oxo-3-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 561446
• 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(Cc1c(OCC=C)cccc1)CC2)OC)C(=O)NCCCn1cncc1
• Canonical SMILES: C=CCOc1ccccc1CN1CCc2n(CC1)c(=O)cc(c2C(=O)NCCCn1cncc1)OC
• InChI: InChI=1S/C27H33N5O4/c1-3-17-36-23-8-5-4-7-21(23)19-30-13-9-22-26(24(35-2)18-25(33)32(22)16-15-30)27(34)29-10-6-12-31-14-11-28-20-31/h3-5,7-8,11,14,18,20H,1,6,9-10,12-13,15-17,19H2,2H3,(H,29,34)
• InChIKey: KCNRDCCLNJIKCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-7-oxo-3-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-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-7-oxo-3-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-[2-(allyloxy)benzyl]-N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-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: 15.031873
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.30297
• LogD (pH = 7.4): 0.58244205
• Log P: 0.82342154
• 摩尔折射率: 141.334 cm^3
• 极化性: 53.01822 Å^3
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.26
• LOG S: -4.56
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 10