N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,1-dimethyl-1H-indole-4-carboxamide

• ChemBase编号: 425478
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: C(=O)(N(C(c1ncccc1)COC)C)c1c2ccn(c2ccc1)C
• Canonical SMILES: COCC(N(C(=O)c1cccc2c1ccn2C)C)c1ccccn1
• InChI: InChI=1S/C19H21N3O2/c1-21-12-10-14-15(7-6-9-17(14)21)19(23)22(2)18(13-24-3)16-8-4-5-11-20-16/h4-12,18H,13H2,1-3H3
• InChIKey: IAZRUVGBASXJRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,1-dimethyl-1H-indole-4-carboxamide
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,1-dimethylindole-4-carboxamide
• 别名: N-(2-methoxy-1-pyridin-2-ylethyl)-N,1-dimethyl-1H-indole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3345838
• LogD (pH = 7.4): 2.346772
• Log P: 2.3469296
• 摩尔折射率: 93.6353 cm^3
• 极化性: 36.888744 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: 1.17
• LOG S: -1.26
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5