N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-[4-(propan-2-yl)morpholin-2-yl]acetamide

• ChemBase编号: 422455
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)CC1CN(C(C)C)CCO1)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)CC1OCCN(C1)C(C)C)C
• InChI: InChI=1S/C22H33N3O2/c1-6-20-16(5)19-10-15(4)9-17(22(19)24-20)12-23-21(26)11-18-13-25(14(2)3)7-8-27-18/h9-10,14,18,24H,6-8,11-13H2,1-5H3,(H,23,26)
• InChIKey: ZOIFELVHEFPNEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-[4-(propan-2-yl)morpholin-2-yl]acetamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(4-isopropylmorpholin-2-yl)acetamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(4-isopropylmorpholin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.001827
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4355109
• LogD (pH = 7.4): 3.1049914
• Log P: 3.5087101
• 摩尔折射率: 110.8583 cm^3
• 极化性: 43.7927 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: 3.1
• LOG S: -4.56
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 6