5-(2-cyclopentylacetamido)-N,1-dimethyl-2-(oxolan-2-yl)-N-(thiophen-2-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 365578
• 分子式: C26H32N4O3S
• 平均质量: 480.62228
• 单一同位素质量: 480.2195119
• SMILES: n1(c(nc2c1c(C(=O)N(Cc1sccc1)C)cc(c2)NC(=O)CC1CCCC1)C1OCCC1)C
• Canonical SMILES: O=C(Nc1cc2nc(n(c2c(c1)C(=O)N(Cc1cccs1)C)C)C1CCCO1)CC1CCCC1
• InChI: InChI=1S/C26H32N4O3S/c1-29(16-19-9-6-12-34-19)26(32)20-14-18(27-23(31)13-17-7-3-4-8-17)15-21-24(20)30(2)25(28-21)22-10-5-11-33-22/h6,9,12,14-15,17,22H,3-5,7-8,10-11,13,16H2,1-2H3,(H,27,31)
• InChIKey: HPUFALMHOJMIHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.428878
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0731797
• LogD (pH = 7.4): 4.080376
• Log P: 4.080469
• 摩尔折射率: 134.4592 cm^3
• 极化性: 51.858814 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: 3.88
• LOG S: -6.82
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7