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

• ChemBase编号: 369460
• 分子式: C27H33N5O3
• 平均质量: 475.58262
• 单一同位素质量: 475.25833994
• SMILES: c12c(c(cc(=O)n1CCN(C/C(=C/c1ccccc1)/C)CC2)OC)C(=O)NCCCn1nccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCCn1cccn1)CCN(CC2)C/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C27H33N5O3/c1-21(18-22-8-4-3-5-9-22)20-30-15-10-23-26(24(35-2)19-25(33)32(23)17-16-30)27(34)28-11-6-13-31-14-7-12-29-31/h3-5,7-9,12,14,18-19H,6,10-11,13,15-17,20H2,1-2H3,(H,28,34)/b21-18+
• InChIKey: CTXYGVBHJBDTJB-DYTRJAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.271253
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.21900989
• LogD (pH = 7.4): 1.2353703
• Log P: 1.4257739
• 摩尔折射率: 151.3606 cm^3
• 极化性: 52.406822 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.8
• LOG S: -5.09
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 8