7-cyclobutaneamido-N-(2,3-dihydro-1H-inden-1-yl)-1-methyl-2-(pyridin-4-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 838292
• 分子式: C28H27N5O2
• 平均质量: 465.54628
• 单一同位素质量: 465.21647513
• SMILES: n1(c(nc2c1c(NC(=O)C1CCC1)cc(C(=O)NC1c3c(CC1)cccc3)c2)c1ccncc1)C
• Canonical SMILES: O=C(c1cc(NC(=O)C2CCC2)c2c(c1)nc(n2C)c1ccncc1)NC1CCc2c1cccc2
• InChI: InChI=1S/C28H27N5O2/c1-33-25-23(30-26(33)18-11-13-29-14-12-18)15-20(16-24(25)32-27(34)19-6-4-7-19)28(35)31-22-10-9-17-5-2-3-8-21(17)22/h2-3,5,8,11-16,19,22H,4,6-7,9-10H2,1H3,(H,31,35)(H,32,34)
• InChIKey: VWUIPIBSWUVZLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclobutaneamido-N-(2,3-dihydro-1H-inden-1-yl)-1-methyl-2-(pyridin-4-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 7-cyclobutaneamido-N-(2,3-dihydro-1H-inden-1-yl)-1-methyl-2-(pyridin-4-yl)-1,3-benzodiazole-5-carboxamide
• 别名: 7-[(cyclobutylcarbonyl)amino]-N-(2,3-dihydro-1H-inden-1-yl)-1-methyl-2-(4-pyridinyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.2435255
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.0532384
• LogD (pH = 7.4): 4.0948124
• Log P: 4.095367
• 摩尔折射率: 145.8416 cm^3
• 极化性: 52.686455 Å^3
• 极化表面积: 88.91 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: 4.46
• LOG S: -7.24
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 5