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

• ChemBase编号: 637117
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN1CC(OCC1)CCNC(=O)C
• Canonical SMILES: CC(=O)NCCC1OCCN(C1)Cc1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C19H27N3O2/c1-13-14(2)21-19-16(5-4-6-18(13)19)11-22-9-10-24-17(12-22)7-8-20-15(3)23/h4-6,17,21H,7-12H2,1-3H3,(H,20,23)
• InChIKey: PBVATPFVKDNEAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.959623
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.2971649
• LogD (pH = 7.4): 1.3207725
• Log P: 1.6494764
• 摩尔折射率: 96.8818 cm^3
• 极化性: 38.338253 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: 1.17
• LOG S: -2.6
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 5