{2-[4-(5-methoxy-1-methyl-1H-indole-2-carbonyl)morpholin-2-yl]ethyl}dimethylamine

• ChemBase编号: 687476
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N1CC(OCC1)CCN(C)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N1CCOC(C1)CCN(C)C
• InChI: InChI=1S/C19H27N3O3/c1-20(2)8-7-16-13-22(9-10-25-16)19(23)18-12-14-11-15(24-4)5-6-17(14)21(18)3/h5-6,11-12,16H,7-10,13H2,1-4H3
• InChIKey: SVFOBXRJICWYLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[4-(5-methoxy-1-methyl-1H-indole-2-carbonyl)morpholin-2-yl]ethyl}dimethylamine
• IUPAC传统名: {2-[4-(5-methoxy-1-methylindole-2-carbonyl)morpholin-2-yl]ethyl}dimethylamine
• 别名: (2-{4-[(5-methoxy-1-methyl-1H-indol-2-yl)carbonyl]-2-morpholinyl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9859141
• LogD (pH = 7.4): -0.45885423
• Log P: 1.275877
• 摩尔折射率: 98.8829 cm^3
• 极化性: 38.868958 Å^3
• 极化表面积: 46.94 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: 5
• 质子供体: 0
• Log P: 1.91
• LOG S: -2.24
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 3