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

• ChemBase编号: 859707
• 分子式: C26H33N5O5
• 平均质量: 495.57072
• 单一同位素质量: 495.24816918
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(c(cc1)OC)OC)OC)C(=O)NCCCn1cncc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCCn1cncc1)CCN(CC2)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C26H33N5O5/c1-34-21-6-5-19(15-22(21)35-2)17-29-11-7-20-25(23(36-3)16-24(32)31(20)14-13-29)26(33)28-8-4-10-30-12-9-27-18-30/h5-6,9,12,15-16,18H,4,7-8,10-11,13-14,17H2,1-3H3,(H,28,33)
• InChIKey: NFLIPQKVQPNFTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,4-dimethoxyphenyl)methyl]-N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-[(3,4-dimethoxyphenyl)methyl]-N-[3-(imidazol-1-yl)propyl]-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(3,4-dimethoxybenzyl)-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: 15.106423
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.0770118
• LogD (pH = 7.4): -0.27082005
• Log P: -0.065499574
• 摩尔折射率: 138.6345 cm^3
• 极化性: 52.117382 Å^3
• 极化表面积: 98.16 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: 8
• 质子供体: 1
• Log P: 1.23
• LOG S: -3.5
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 7