3-(2H-1,3-benzodioxol-5-ylmethyl)-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: 602309
• 分子式: C25H29N5O5
• 平均质量: 479.52826
• 单一同位素质量: 479.21686905
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc2c(OCO2)cc1)OC)C(=O)NCCCn1cncc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCCn1cncc1)CCN(CC2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H29N5O5/c1-33-22-14-23(31)30-12-11-28(15-18-3-4-20-21(13-18)35-17-34-20)9-5-19(30)24(22)25(32)27-6-2-8-29-10-7-26-16-29/h3-4,7,10,13-14,16H,2,5-6,8-9,11-12,15,17H2,1H3,(H,27,32)
• InChIKey: CHSWCUBKHNSTJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-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-(2H-1,3-benzodioxol-5-ylmethyl)-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-(1,3-benzodioxol-5-ylmethyl)-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: 15.091576
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.0991588
• LogD (pH = 7.4): -0.32153967
• Log P: -0.12692358
• 摩尔折射率: 131.475 cm^3
• 极化性: 49.558132 Å^3
• 极化表面积: 98.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.14
• LOG S: -3.15
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 7