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

• ChemBase编号: 742174
• 分子式: C26H33N5O4
• 平均质量: 479.57132
• 单一同位素质量: 479.25325456
• SMILES: c12c(c(cc(=O)n1CCN(CC2)C(CCn1nccc1)C)OC)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccccc1OC)CCN(CC2)C(CCn1cccn1)C
• InChI: InChI=1S/C26H33N5O4/c1-19(9-14-30-12-6-11-28-30)29-13-10-21-25(23(35-3)17-24(32)31(21)16-15-29)26(33)27-18-20-7-4-5-8-22(20)34-2/h4-8,11-12,17,19H,9-10,13-16,18H2,1-3H3,(H,27,33)
• InChIKey: HEZZMKFYEQEJLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-3-[4-(1H-pyrazol-1-yl)butan-2-yl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-3-[4-(pyrazol-1-yl)butan-2-yl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-(2-methoxybenzyl)-3-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-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: 15.098743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.308003
• LogD (pH = 7.4): 0.38437274
• Log P: 0.83140075
• 摩尔折射率: 147.642 cm^3
• 极化性: 51.33814 Å^3
• 极化表面积: 88.93 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: 7
• 质子供体: 1
• Log P: 2.11
• LOG S: -4.17
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 7