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

• ChemBase编号: 434310
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1([nH]c2c(c1C)cccc2)C(=O)N(CCc1nc2c([nH]1)ccc(c2)OC)CC
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(C(=O)c1[nH]c2c(c1C)cccc2)CC
• InChI: InChI=1S/C22H24N4O2/c1-4-26(22(27)21-14(2)16-7-5-6-8-17(16)25-21)12-11-20-23-18-10-9-15(28-3)13-19(18)24-20/h5-10,13,25H,4,11-12H2,1-3H3,(H,23,24)
• InChIKey: JOSMRLGSYSHJPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.120989
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8666697
• LogD (pH = 7.4): 3.3126369
• Log P: 3.3234699
• 摩尔折射率: 109.6963 cm^3
• 极化性: 43.962444 Å^3
• 极化表面积: 74.01 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: 2
• Log P: 2.99
• LOG S: -5.61
• 极化表面积: 74.01 Å^2
• 可自由旋转的化学键: 6