7-acetamido-N-methyl-N-[2-(4-methylphenoxy)ethyl]-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 758799
• 分子式: C27H29N5O3
• 平均质量: 471.55086
• 单一同位素质量: 471.22703981
• SMILES: c12ncn(c1c(NC(=O)C)cc(C(=O)N(CCOc1ccc(cc1)C)C)c2)CCc1ncccc1
• Canonical SMILES: CC(=O)Nc1cc(cc2c1n(CCc1ccccn1)cn2)C(=O)N(CCOc1ccc(cc1)C)C
• InChI: InChI=1S/C27H29N5O3/c1-19-7-9-23(10-8-19)35-15-14-31(3)27(34)21-16-24-26(25(17-21)30-20(2)33)32(18-29-24)13-11-22-6-4-5-12-28-22/h4-10,12,16-18H,11,13-15H2,1-3H3,(H,30,33)
• InChIKey: BKDPYCXMACVGAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-acetamido-N-methyl-N-[2-(4-methylphenoxy)ethyl]-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 7-acetamido-N-methyl-N-[2-(4-methylphenoxy)ethyl]-1-[2-(pyridin-2-yl)ethyl]-1,3-benzodiazole-5-carboxamide
• 别名: 7-(acetylamino)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-1-[2-(2-pyridinyl)ethyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.4487295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.67702
• LogD (pH = 7.4): 2.9962883
• Log P: 3.0016391
• 摩尔折射率: 135.8263 cm^3
• 极化性: 52.14278 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.37
• LOG S: -6.19
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 9