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

• ChemBase编号: 466648
• 分子式: C25H30N4O3S
• 平均质量: 466.5957
• 单一同位素质量: 466.20386184
• SMILES: n1(c(nc2c1c(C(=O)NCc1cscc1)cc(c2)NC(=O)CC1CCCC1)C1OCCC1)C
• Canonical SMILES: O=C(Nc1cc2nc(n(c2c(c1)C(=O)NCc1cscc1)C)C1CCCO1)CC1CCCC1
• InChI: InChI=1S/C25H30N4O3S/c1-29-23-19(25(31)26-14-17-8-10-33-15-17)12-18(27-22(30)11-16-5-2-3-6-16)13-20(23)28-24(29)21-7-4-9-32-21/h8,10,12-13,15-16,21H,2-7,9,11,14H2,1H3,(H,26,31)(H,27,30)
• InChIKey: SNXMMNUVKFVJRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.393404
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7167737
• LogD (pH = 7.4): 3.724257
• Log P: 3.7243538
• 摩尔折射率: 129.7784 cm^3
• 极化性: 50.016907 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: 4.15
• LOG S: -7.2
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7