7-cyclobutaneamido-N,1-dimethyl-N-[2-(oxan-2-yl)ethyl]-2-(pyridin-4-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 484276
• 分子式: C27H33N5O3
• 平均质量: 475.58262
• 单一同位素质量: 475.25833994
• SMILES: n1(c(nc2c1c(NC(=O)C1CCC1)cc(C(=O)N(CCC1OCCCC1)C)c2)c1ccncc1)C
• Canonical SMILES: O=C(c1cc(NC(=O)C2CCC2)c2c(c1)nc(n2C)c1ccncc1)N(CCC1CCCCO1)C
• InChI: InChI=1S/C27H33N5O3/c1-31(14-11-21-8-3-4-15-35-21)27(34)20-16-22-24(23(17-20)30-26(33)19-6-5-7-19)32(2)25(29-22)18-9-12-28-13-10-18/h9-10,12-13,16-17,19,21H,3-8,11,14-15H2,1-2H3,(H,30,33)
• InChIKey: FUFNDMOLKXHHKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclobutaneamido-N,1-dimethyl-N-[2-(oxan-2-yl)ethyl]-2-(pyridin-4-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 7-cyclobutaneamido-N,1-dimethyl-N-[2-(oxan-2-yl)ethyl]-2-(pyridin-4-yl)-1,3-benzodiazole-5-carboxamide
• 别名: 7-[(cyclobutylcarbonyl)amino]-N,1-dimethyl-2-(4-pyridinyl)-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.246062
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9317534
• LogD (pH = 7.4): 2.9729142
• Log P: 2.973463
• 摩尔折射率: 146.266 cm^3
• 极化性: 52.98254 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.06
• LOG S: -6.4
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7