5-(2-cyclopentylacetamido)-1-methyl-2-(oxolan-2-yl)-N-[2-(pyridin-4-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 411058
• 分子式: C27H33N5O3
• 平均质量: 475.58262
• 单一同位素质量: 475.25833994
• SMILES: n1(c(nc2c1c(C(=O)NCCc1ccncc1)cc(c2)NC(=O)CC1CCCC1)C1OCCC1)C
• Canonical SMILES: O=C(Nc1cc2nc(n(c2c(c1)C(=O)NCCc1ccncc1)C)C1CCCO1)CC1CCCC1
• InChI: InChI=1S/C27H33N5O3/c1-32-25-21(27(34)29-13-10-18-8-11-28-12-9-18)16-20(30-24(33)15-19-5-2-3-6-19)17-22(25)31-26(32)23-7-4-14-35-23/h8-9,11-12,16-17,19,23H,2-7,10,13-15H2,1H3,(H,29,34)(H,30,33)
• InChIKey: YFWLZGHKSZMICV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-cyclopentylacetamido)-1-methyl-2-(oxolan-2-yl)-N-[2-(pyridin-4-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-(2-cyclopentylacetamido)-3-methyl-2-(oxolan-2-yl)-N-[2-(pyridin-4-yl)ethyl]-1,3-benzodiazole-4-carboxamide
• 别名: 5-[(cyclopentylacetyl)amino]-1-methyl-N-[2-(4-pyridinyl)ethyl]-2-(tetrahydro-2-furanyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.400033
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8909605
• LogD (pH = 7.4): 3.013067
• Log P: 3.0149007
• 摩尔折射率: 135.2707 cm^3
• 极化性: 52.305035 Å^3
• 极化表面积: 98.14 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: 3.13
• LOG S: -7.03
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8