N-[2-(4-methylmorpholin-2-yl)ethyl]isoquinoline-5-carboxamide

• ChemBase编号: 723260
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(C(=O)NCCC2OCCN(C2)C)c2c(cncc2)ccc1
• Canonical SMILES: CN1CCOC(C1)CCNC(=O)c1cccc2c1ccnc2
• InChI: InChI=1S/C17H21N3O2/c1-20-9-10-22-14(12-20)5-8-19-17(21)16-4-2-3-13-11-18-7-6-15(13)16/h2-4,6-7,11,14H,5,8-10,12H2,1H3,(H,19,21)
• InChIKey: RFKBAVOWMXCJTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methylmorpholin-2-yl)ethyl]isoquinoline-5-carboxamide
• IUPAC传统名: N-[2-(4-methylmorpholin-2-yl)ethyl]isoquinoline-5-carboxamide
• 别名: N-[2-(4-methylmorpholin-2-yl)ethyl]isoquinoline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.373043
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.97006756
• LogD (pH = 7.4): 0.52981883
• Log P: 0.73923737
• 摩尔折射率: 85.9556 cm^3
• 极化性: 34.15909 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.47
• LOG S: -1.78
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4