2-cyclobutyl-N,1-dimethyl-7-(oxolane-2-amido)-N-(thiophen-2-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 363029
• 分子式: C24H28N4O3S
• 平均质量: 452.56912
• 单一同位素质量: 452.18821178
• SMILES: n1(c(nc2c1c(NC(=O)C1OCCC1)cc(C(=O)N(Cc1sccc1)C)c2)C1CCC1)C
• Canonical SMILES: O=C(c1cc(NC(=O)C2CCCO2)c2c(c1)nc(n2C)C1CCC1)N(Cc1cccs1)C
• InChI: InChI=1S/C24H28N4O3S/c1-27(14-17-8-5-11-32-17)24(30)16-12-18-21(28(2)22(25-18)15-6-3-7-15)19(13-16)26-23(29)20-9-4-10-31-20/h5,8,11-13,15,20H,3-4,6-7,9-10,14H2,1-2H3,(H,26,29)
• InChIKey: CPFPAKVNDXJMRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-N,1-dimethyl-7-(oxolane-2-amido)-N-(thiophen-2-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-cyclobutyl-N,1-dimethyl-7-(oxolane-2-amido)-N-(thiophen-2-ylmethyl)-1,3-benzodiazole-5-carboxamide
• 别名: 2-cyclobutyl-N,1-dimethyl-7-[(tetrahydro-2-furanylcarbonyl)amino]-N-(2-thienylmethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.459541
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2958503
• LogD (pH = 7.4): 3.444951
• Log P: 3.4472992
• 摩尔折射率: 125.2831 cm^3
• 极化性: 48.10402 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.6
• LOG S: -6.39
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6