2-cyclobutyl-N-(2,3-dihydro-1H-inden-2-yl)-1-methyl-7-(oxolane-2-amido)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 713478
• 分子式: C27H30N4O3
• 平均质量: 458.5521
• 单一同位素质量: 458.23179084
• SMILES: n1(c(nc2c1c(NC(=O)C1OCCC1)cc(C(=O)NC1Cc3c(C1)cccc3)c2)C1CCC1)C
• Canonical SMILES: O=C(c1cc(NC(=O)C2CCCO2)c2c(c1)nc(n2C)C1CCC1)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H30N4O3/c1-31-24-21(29-25(31)16-8-4-9-16)14-19(15-22(24)30-27(33)23-10-5-11-34-23)26(32)28-20-12-17-6-2-3-7-18(17)13-20/h2-3,6-7,14-16,20,23H,4-5,8-13H2,1H3,(H,28,32)(H,30,33)
• InChIKey: STYRFGBPKXJCAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-N-(2,3-dihydro-1H-inden-2-yl)-1-methyl-7-(oxolane-2-amido)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-cyclobutyl-N-(2,3-dihydro-1H-inden-2-yl)-1-methyl-7-(oxolane-2-amido)-1,3-benzodiazole-5-carboxamide
• 别名: 2-cyclobutyl-N-(2,3-dihydro-1H-inden-2-yl)-1-methyl-7-[(tetrahydro-2-furanylcarbonyl)amino]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.459697
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.543091
• LogD (pH = 7.4): 3.6966271
• Log P: 3.6990585
• 摩尔折射率: 131.2313 cm^3
• 极化性: 50.553707 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.0
• LOG S: -7.24
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 5