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

• ChemBase编号: 647878
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N(CCc1nc2c([nH]1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(C(=O)c1[nH]c2c(c1C)cc(cc2)C)C
• InChI: InChI=1S/C22H24N4O2/c1-13-5-7-17-16(11-13)14(2)21(25-17)22(27)26(3)10-9-20-23-18-8-6-15(28-4)12-19(18)24-20/h5-8,11-12,25H,9-10H2,1-4H3,(H,23,24)
• InChIKey: SMPJLYQXJXCNEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.128331
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0232806
• LogD (pH = 7.4): 3.4692502
• Log P: 3.4800835
• 摩尔折射率: 109.9889 cm^3
• 极化性: 43.881428 Å^3
• 极化表面积: 74.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.91
• LOG S: -5.54
• 极化表面积: 74.01 Å^2
• 可自由旋转的化学键: 5