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

• ChemBase编号: 616888
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)CC(N1CCOCC1)C)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)CC(N1CCOCC1)C
• InChI: InChI=1S/C20H29N3O2/c1-4-18-15(3)17-12-16(5-6-19(17)22-18)13-21-20(24)11-14(2)23-7-9-25-10-8-23/h5-6,12,14,22H,4,7-11,13H2,1-3H3,(H,21,24)
• InChIKey: XGJFGOSZHMFJEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.957254
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.549877
• LogD (pH = 7.4): 2.202467
• Log P: 2.5787137
• 摩尔折射率: 101.3983 cm^3
• 极化性: 40.181656 Å^3
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.61
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 6