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

• ChemBase编号: 421847
• 分子式: C29H36N4O3
• 平均质量: 488.62114
• 单一同位素质量: 488.27874103
• SMILES: n1(c(nc2c1c(C(=O)N(Cc1ccc(cc1)C)C)cc(c2)NC(=O)CC1CCCC1)C1OCCC1)C
• Canonical SMILES: O=C(Nc1cc2nc(n(c2c(c1)C(=O)N(Cc1ccc(cc1)C)C)C)C1CCCO1)CC1CCCC1
• InChI: InChI=1S/C29H36N4O3/c1-19-10-12-21(13-11-19)18-32(2)29(35)23-16-22(30-26(34)15-20-7-4-5-8-20)17-24-27(23)33(3)28(31-24)25-9-6-14-36-25/h10-13,16-17,20,25H,4-9,14-15,18H2,1-3H3,(H,30,34)
• InChIKey: ARWJXUMEEFWYFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.42889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6737094
• LogD (pH = 7.4): 4.6809163
• Log P: 4.6810093
• 摩尔折射率: 142.6105 cm^3
• 极化性: 54.969772 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 4.74
• LOG S: -7.39
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7