2-cyclobutyl-N-[2-(1H-indol-3-yl)ethyl]-1-methyl-7-(oxolane-2-amido)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 464532
• 分子式: C28H31N5O3
• 平均质量: 485.57744
• 单一同位素质量: 485.24268988
• SMILES: n1(c(nc2c1c(NC(=O)C1OCCC1)cc(C(=O)NCCc1c[nH]c3c1cccc3)c2)C1CCC1)C
• Canonical SMILES: O=C(c1cc(NC(=O)C2CCCO2)c2c(c1)nc(n2C)C1CCC1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C28H31N5O3/c1-33-25-22(31-26(33)17-6-4-7-17)14-19(15-23(25)32-28(35)24-10-5-13-36-24)27(34)29-12-11-18-16-30-21-9-3-2-8-20(18)21/h2-3,8-9,14-17,24,30H,4-7,10-13H2,1H3,(H,29,34)(H,32,35)
• InChIKey: ANCQTYKPZJQGCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-N-[2-(1H-indol-3-yl)ethyl]-1-methyl-7-(oxolane-2-amido)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-cyclobutyl-N-[2-(1H-indol-3-yl)ethyl]-1-methyl-7-(oxolane-2-amido)-1,3-benzodiazole-5-carboxamide
• 别名: 2-cyclobutyl-N-[2-(1H-indol-3-yl)ethyl]-1-methyl-7-[(tetrahydro-2-furanylcarbonyl)amino]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.459654
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.541364
• LogD (pH = 7.4): 3.695718
• Log P: 3.698165
• 摩尔折射率: 139.338 cm^3
• 极化性: 54.651226 Å^3
• 极化表面积: 101.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 4.1
• LOG S: -7.56
• 极化表面积: 101.04 Å^2
• 可自由旋转的化学键: 7