2-[4-(5-methoxy-1,2-dimethyl-1H-indole-3-carbonyl)morpholin-3-yl]-N,N-dimethylacetamide

• ChemBase编号: 344243
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(C(=O)N2C(CC(=O)N(C)C)COCC2)c(n(c2c1cc(cc2)OC)C)C
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)N1CCOCC1CC(=O)N(C)C)c(n2C)C
• InChI: InChI=1S/C20H27N3O4/c1-13-19(16-11-15(26-5)6-7-17(16)22(13)4)20(25)23-8-9-27-12-14(23)10-18(24)21(2)3/h6-7,11,14H,8-10,12H2,1-5H3
• InChIKey: ITOCSVJIZYNFKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-methoxy-1,2-dimethyl-1H-indole-3-carbonyl)morpholin-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[4-(5-methoxy-1,2-dimethylindole-3-carbonyl)morpholin-3-yl]-N,N-dimethylacetamide
• 别名: 2-{4-[(5-methoxy-1,2-dimethyl-1H-indol-3-yl)carbonyl]-3-morpholinyl}-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.83223844
• LogD (pH = 7.4): 0.83223855
• Log P: 0.83223855
• 摩尔折射率: 103.6702 cm^3
• 极化性: 40.31858 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.18
• LOG S: -3.08
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4