2-ethyl-7-(2-methoxybenzamido)-1-methyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 765384
• 分子式: C24H28N6O4
• 平均质量: 464.51692
• 单一同位素质量: 464.21720341
• SMILES: n1c(n(c2c1cc(C(=O)NCCN1C(=O)NCC1)cc2NC(=O)c1c(OC)cccc1)C)CC
• Canonical SMILES: CCc1nc2c(n1C)c(cc(c2)C(=O)NCCN1CCNC1=O)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C24H28N6O4/c1-4-20-27-17-13-15(22(31)25-9-11-30-12-10-26-24(30)33)14-18(21(17)29(20)2)28-23(32)16-7-5-6-8-19(16)34-3/h5-8,13-14H,4,9-12H2,1-3H3,(H,25,31)(H,26,33)(H,28,32)
• InChIKey: SVFJTDXWXWRMDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-7-(2-methoxybenzamido)-1-methyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-ethyl-7-(2-methoxybenzamido)-1-methyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,3-benzodiazole-5-carboxamide
• 别名: 2-ethyl-7-[(2-methoxybenzoyl)amino]-1-methyl-N-[2-(2-oxo-1-imidazolidinyl)ethyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.39343
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0652231
• LogD (pH = 7.4): 1.275892
• Log P: 1.279455
• 摩尔折射率: 128.7993 cm^3
• 极化性: 48.81647 Å^3
• 极化表面积: 117.59 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: 6
• 质子供体: 3
• Log P: 2.27
• LOG S: -6.21
• 极化表面积: 117.59 Å^2
• 可自由旋转的化学键: 6