1-methyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-1H-indole-6-carboxamide

• ChemBase编号: 438759
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(C(N2CCOCC2)CNC(=O)c2cc3n(ccc3cc2)C)oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)C(N1CCOCC1)CNC(=O)c1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C21H25N3O3/c1-15-3-6-20(27-15)19(24-9-11-26-12-10-24)14-22-21(25)17-5-4-16-7-8-23(2)18(16)13-17/h3-8,13,19H,9-12,14H2,1-2H3,(H,22,25)
• InChIKey: VICNKRIYTLSNEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-1H-indole-6-carboxamide
• IUPAC传统名: 1-methyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]indole-6-carboxamide
• 别名: 1-methyl-N-[2-(5-methyl-2-furyl)-2-(4-morpholinyl)ethyl]-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.961139
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8461318
• LogD (pH = 7.4): 2.2069576
• Log P: 2.2141924
• 摩尔折射率: 104.9333 cm^3
• 极化性: 40.88488 Å^3
• 极化表面积: 59.64 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: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.11
• 极化表面积: 59.64 Å^2
• 可自由旋转的化学键: 5