5-methoxy-N-(2-methoxyethyl)-1-methyl-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 664711
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N(Cc1cnccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc2c(n1C)ccc(c2)OC)Cc1cccnc1
• InChI: InChI=1S/C20H23N3O3/c1-22-18-7-6-17(26-3)11-16(18)12-19(22)20(24)23(9-10-25-2)14-15-5-4-8-21-13-15/h4-8,11-13H,9-10,14H2,1-3H3
• InChIKey: UADDHANATWBISZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-(2-methoxyethyl)-1-methyl-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-N-(2-methoxyethyl)-1-methyl-N-(pyridin-3-ylmethyl)indole-2-carboxamide
• 别名: 5-methoxy-N-(2-methoxyethyl)-1-methyl-N-(3-pyridinylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7435697
• LogD (pH = 7.4): 1.8148218
• Log P: 1.8158313
• 摩尔折射率: 100.7529 cm^3
• 极化性: 39.397545 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.61
• LOG S: -1.0
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7