2-cyclobutyl-1-methyl-7-(oxolane-2-amido)-N-(pyridin-4-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 357499
• 分子式: C24H27N5O3
• 平均质量: 433.50288
• 单一同位素质量: 433.21138975
• SMILES: n1(c(nc2c1c(NC(=O)C1OCCC1)cc(C(=O)NCc1ccncc1)c2)C1CCC1)C
• Canonical SMILES: O=C(c1cc(NC(=O)C2CCCO2)c2c(c1)nc(n2C)C1CCC1)NCc1ccncc1
• InChI: InChI=1S/C24H27N5O3/c1-29-21-18(27-22(29)16-4-2-5-16)12-17(23(30)26-14-15-7-9-25-10-8-15)13-19(21)28-24(31)20-6-3-11-32-20/h7-10,12-13,16,20H,2-6,11,14H2,1H3,(H,26,30)(H,28,31)
• InChIKey: RFTJNMGOLODNQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-1-methyl-7-(oxolane-2-amido)-N-(pyridin-4-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-cyclobutyl-1-methyl-7-(oxolane-2-amido)-N-(pyridin-4-ylmethyl)-1,3-benzodiazole-5-carboxamide
• 别名: 2-cyclobutyl-1-methyl-N-(4-pyridinylmethyl)-7-[(tetrahydro-2-furanylcarbonyl)amino]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.45949
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8275567
• LogD (pH = 7.4): 2.0890195
• Log P: 2.0930693
• 摩尔折射率: 121.3396 cm^3
• 极化性: 46.703808 Å^3
• 极化表面积: 98.14 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: 6
• 质子供体: 2
• Log P: 2.49
• LOG S: -5.89
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 6