1,3,7-trimethyl-N-[2-(4-methylmorpholin-2-yl)ethyl]-1H-indole-2-carboxamide

• ChemBase编号: 662550
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: n1(c(c(c2c1c(ccc2)C)C)C(=O)NCCC1OCCN(C1)C)C
• Canonical SMILES: CN1CCOC(C1)CCNC(=O)c1c(C)c2c(n1C)c(C)ccc2
• InChI: InChI=1S/C19H27N3O2/c1-13-6-5-7-16-14(2)18(22(4)17(13)16)19(23)20-9-8-15-12-21(3)10-11-24-15/h5-7,15H,8-12H2,1-4H3,(H,20,23)
• InChIKey: HARCBPUJFUJFRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,7-trimethyl-N-[2-(4-methylmorpholin-2-yl)ethyl]-1H-indole-2-carboxamide
• IUPAC传统名: 1,3,7-trimethyl-N-[2-(4-methylmorpholin-2-yl)ethyl]indole-2-carboxamide
• 别名: 1,3,7-trimethyl-N-[2-(4-methylmorpholin-2-yl)ethyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.714685
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.54281235
• LogD (pH = 7.4): 2.0274947
• Log P: 2.236715
• 摩尔折射率: 97.6054 cm^3
• 极化性: 38.048622 Å^3

Provided by Chembridge

• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.98