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

• ChemBase编号: 377187
• 分子式: C25H36N4O3
• 平均质量: 440.57834
• 单一同位素质量: 440.27874103
• SMILES: n1(c(nc2c1c(C(=O)NCCC(C)C)cc(c2)NC(=O)CC1CCCC1)C1OCCC1)C
• Canonical SMILES: CC(CCNC(=O)c1cc(NC(=O)CC2CCCC2)cc2c1n(C)c(n2)C1CCCO1)C
• InChI: InChI=1S/C25H36N4O3/c1-16(2)10-11-26-25(31)19-14-18(27-22(30)13-17-7-4-5-8-17)15-20-23(19)29(3)24(28-20)21-9-6-12-32-21/h14-17,21H,4-13H2,1-3H3,(H,26,31)(H,27,30)
• InChIKey: LZXMRKQBPLRSOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 49.135082 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.400329
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8227074
• LogD (pH = 7.4): 3.8302593
• Log P: 3.8303568
• 摩尔折射率: 126.4822 cm^3

Provided by Chembridge

• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 4.52
• LOG S: -7.02