N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(morpholin-4-yl)butanamide

• ChemBase编号: 498692
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)C(N1CCOCC1)CC)C)C
• Canonical SMILES: CCC(C(=O)NCc1ccc2c(c1)c(C)c([nH]2)C)N1CCOCC1
• InChI: InChI=1S/C19H27N3O2/c1-4-18(22-7-9-24-10-8-22)19(23)20-12-15-5-6-17-16(11-15)13(2)14(3)21-17/h5-6,11,18,21H,4,7-10,12H2,1-3H3,(H,20,23)
• InChIKey: FJOGHDNQVTYAPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(morpholin-4-yl)butanamide
• IUPAC传统名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(morpholin-4-yl)butanamide
• 别名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-morpholin-4-ylbutanamide

理论计算性质

JChem

• Acid pKa: 15.657235
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7925307
• LogD (pH = 7.4): 2.4723833
• Log P: 2.4938903
• 摩尔折射率: 96.774 cm^3
• 极化性: 38.337135 Å^3
• 极化表面积: 57.36 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: 2
• Log P: 2.45
• LOG S: -3.69
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 5