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

• ChemBase编号: 329070
• 分子式: C28H34N4O3
• 平均质量: 474.59456
• 单一同位素质量: 474.26309097
• SMILES: n1(c(nc2c1c(C(=O)NCc1c(C)cccc1)cc(c2)NC(=O)CC1CCCC1)C1OCCC1)C
• Canonical SMILES: O=C(Nc1cc2nc(n(c2c(c1)C(=O)NCc1ccccc1C)C)C1CCCO1)CC1CCCC1
• InChI: InChI=1S/C28H34N4O3/c1-18-8-3-6-11-20(18)17-29-28(34)22-15-21(30-25(33)14-19-9-4-5-10-19)16-23-26(22)32(2)27(31-23)24-12-7-13-35-24/h3,6,8,11,15-16,19,24H,4-5,7,9-10,12-14,17H2,1-2H3,(H,29,34)(H,30,33)
• InChIKey: PJLZEVUHFXNBEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.399259
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.449753
• LogD (pH = 7.4): 4.457237
• Log P: 4.457333
• 摩尔折射率: 137.7138 cm^3
• 极化性: 53.12731 Å^3
• 极化表面积: 85.25 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: 2
• Log P: 4.95
• LOG S: -7.52
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7