N-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-methoxy-N,1,2-trimethyl-1H-indole-3-carboxamide

• ChemBase编号: 641903
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)N(Cc1n(ccn1)CC)C
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)N(Cc1nccn1CC)C)c(n2C)C
• InChI: InChI=1S/C19H24N4O2/c1-6-23-10-9-20-17(23)12-21(3)19(24)18-13(2)22(4)16-8-7-14(25-5)11-15(16)18/h7-11H,6,12H2,1-5H3
• InChIKey: VZQRSLBGTMSJJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-methoxy-N,1,2-trimethyl-1H-indole-3-carboxamide
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-5-methoxy-N,1,2-trimethylindole-3-carboxamide
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-methoxy-N,1,2-trimethyl-1H-indole-3-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.68
• 极化表面积: 52.29 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3609346
• LogD (pH = 7.4): 1.8785623
• Log P: 1.8952199
• 摩尔折射率: 99.0656 cm^3
• 极化性: 38.100872 Å^3
• 极化表面积: 52.29 Å^2
• 可自由旋转的化学键: 5