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

• ChemBase编号: 681875
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(n(c2c(c1)cc(cc2)C)C)C(=O)N(C(c1ncccc1)COC)C
• Canonical SMILES: COCC(N(C(=O)c1cc2c(n1C)ccc(c2)C)C)c1ccccn1
• InChI: InChI=1S/C20H23N3O2/c1-14-8-9-17-15(11-14)12-18(22(17)2)20(24)23(3)19(13-25-4)16-7-5-6-10-21-16/h5-12,19H,13H2,1-4H3
• InChIKey: WHZOSZNXNUWYTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7680068
• LogD (pH = 7.4): 2.7801943
• Log P: 2.780352
• 摩尔折射率: 98.554 cm^3
• 极化性: 38.655994 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 1.26
• LOG S: -1.44
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5