2-cyclobutyl-5-(2-methoxyacetamido)-1-methyl-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 848933
• 分子式: C27H33N5O3
• 平均质量: 475.58262
• 单一同位素质量: 475.25833994
• SMILES: n1(c(nc2c1c(C(=O)NCCN1c3c(CCC1)cccc3)cc(c2)NC(=O)COC)C1CCC1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCCN1CCCc2c1cccc2)C)C1CCC1
• InChI: InChI=1S/C27H33N5O3/c1-31-25-21(27(34)28-12-14-32-13-6-10-18-7-3-4-11-23(18)32)15-20(29-24(33)17-35-2)16-22(25)30-26(31)19-8-5-9-19/h3-4,7,11,15-16,19H,5-6,8-10,12-14,17H2,1-2H3,(H,28,34)(H,29,33)
• InChIKey: KHXKNNPGEHOICI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-5-(2-methoxyacetamido)-1-methyl-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 2-cyclobutyl-N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-6-(2-methoxyacetamido)-3-methyl-1,3-benzodiazole-4-carboxamide
• 别名: 2-cyclobutyl-N-[2-(3,4-dihydro-1(2H)-quinolinyl)ethyl]-5-[(methoxyacetyl)amino]-1-methyl-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.372193
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1758482
• LogD (pH = 7.4): 3.3600018
• Log P: 3.3627367
• 摩尔折射率: 138.0258 cm^3
• 极化性: 52.348965 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.38
• LOG S: -7.2
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7