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

• ChemBase编号: 499315
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)CC1CN(C(C)C)CCO1)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)CC1OCCN(C1)C(C)C
• InChI: InChI=1S/C21H31N3O2/c1-5-19-15(4)18-10-16(6-7-20(18)23-19)12-22-21(25)11-17-13-24(14(2)3)8-9-26-17/h6-7,10,14,17,23H,5,8-9,11-13H2,1-4H3,(H,22,25)
• InChIKey: CELBVDPWACPLDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 2.64
• LOG S: -4.06
• 极化表面积: 57.36 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.965661
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9220895
• LogD (pH = 7.4): 2.5915701
• Log P: 2.9952888
• 摩尔折射率: 105.8171 cm^3
• 极化性: 42.026802 Å^3
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 6