N-ethyl-2-methyl-N-[2-(3-methylphenoxy)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 368957
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: n1c([nH]c2c1cc(C(=O)N(CCOc1cc(ccc1)C)CC)cc2)C
• Canonical SMILES: CCN(C(=O)c1ccc2c(c1)nc([nH]2)C)CCOc1cccc(c1)C
• InChI: InChI=1S/C20H23N3O2/c1-4-23(10-11-25-17-7-5-6-14(2)12-17)20(24)16-8-9-18-19(13-16)22-15(3)21-18/h5-9,12-13H,4,10-11H2,1-3H3,(H,21,22)
• InChIKey: WGOUVSUVVXJZRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-methyl-N-[2-(3-methylphenoxy)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-ethyl-2-methyl-N-[2-(3-methylphenoxy)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-ethyl-2-methyl-N-[2-(3-methylphenoxy)ethyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.203177
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9132118
• LogD (pH = 7.4): 3.1896954
• Log P: 3.1948402
• 摩尔折射率: 98.623 cm^3
• 极化性: 38.654316 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.91
• LOG S: -5.0
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6