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

• ChemBase编号: 596313
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(C(=O)N(C(c2ncccc2)COC)C)[nH]c2c(c1C)cc(cc2)C
• Canonical SMILES: COCC(N(C(=O)c1[nH]c2c(c1C)cc(cc2)C)C)c1ccccn1
• InChI: InChI=1S/C20H23N3O2/c1-13-8-9-16-15(11-13)14(2)19(22-16)20(24)23(3)18(12-25-4)17-7-5-6-10-21-17/h5-11,18,22H,12H2,1-4H3
• InChIKey: SRZCHWLQBAXYDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.735957
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0577521
• LogD (pH = 7.4): 3.0699396
• Log P: 3.0700974
• 摩尔折射率: 98.6985 cm^3
• 极化性: 38.659657 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 1.32
• LOG S: -1.49
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5