N-[2-(1H-indol-3-yl)ethyl]-7-(3-methoxypropanamido)-1-methyl-2-phenyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 829643
• 分子式: C29H29N5O3
• 平均质量: 495.57226
• 单一同位素质量: 495.22703981
• SMILES: n1(c(nc2c1c(NC(=O)CCOC)cc(C(=O)NCCc1c[nH]c3c1cccc3)c2)c1ccccc1)C
• Canonical SMILES: COCCC(=O)Nc1cc(cc2c1n(C)c(n2)c1ccccc1)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C29H29N5O3/c1-34-27-24(32-26(35)13-15-37-2)16-21(17-25(27)33-28(34)19-8-4-3-5-9-19)29(36)30-14-12-20-18-31-23-11-7-6-10-22(20)23/h3-11,16-18,31H,12-15H2,1-2H3,(H,30,36)(H,32,35)
• InChIKey: FDQBOFGWBNQKMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-7-(3-methoxypropanamido)-1-methyl-2-phenyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-7-(3-methoxypropanamido)-1-methyl-2-phenyl-1,3-benzodiazole-5-carboxamide
• 别名: N-[2-(1H-indol-3-yl)ethyl]-7-[(3-methoxypropanoyl)amino]-1-methyl-2-phenyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.280092
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.9685316
• LogD (pH = 7.4): 3.994418
• Log P: 3.9947646
• 摩尔折射率: 155.4118 cm^3
• 极化性: 57.28076 Å^3
• 极化表面积: 101.04 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: 5
• 质子供体: 3
• Log P: 4.67
• LOG S: -7.64
• 极化表面积: 101.04 Å^2
• 可自由旋转的化学键: 8