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

• ChemBase编号: 385621
• 分子式: C26H30N6O3
• 平均质量: 474.5548
• 单一同位素质量: 474.23793885
• SMILES: c12c(c(cc(=O)n1CCN(Cc1[nH]c3c(c1)cccc3)CC2)OC)C(=O)NCCCn1cncc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCCn1cncc1)CCN(CC2)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C26H30N6O3/c1-35-23-16-24(33)32-14-13-30(17-20-15-19-5-2-3-6-21(19)29-20)11-7-22(32)25(23)26(34)28-8-4-10-31-12-9-27-18-31/h2-3,5-6,9,12,15-16,18,29H,4,7-8,10-11,13-14,17H2,1H3,(H,28,34)
• InChIKey: QMMOSYPASJZVLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-3-(1H-indol-2-ylmethyl)-9-methoxy-7-oxo-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]-3-(1H-indol-2-ylmethyl)-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-3-(1H-indol-2-ylmethyl)-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: 15.170585
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9464997
• LogD (pH = 7.4): -0.004709959
• Log P: 0.26860607
• 摩尔折射率: 136.6721 cm^3
• 极化性: 52.25361 Å^3
• 极化表面积: 95.49 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: 6
• 质子供体: 2
• Log P: 1.56
• LOG S: -4.84
• 极化表面积: 97.18 Å^2
• 可自由旋转的化学键: 7