N-ethyl-N-[2-(3-methoxyphenoxy)ethyl]isoquinoline-3-carboxamide

• ChemBase编号: 335034
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: C(=O)(c1ncc2c(c1)cccc2)N(CCOc1cc(OC)ccc1)CC
• Canonical SMILES: CCN(C(=O)c1ncc2c(c1)cccc2)CCOc1cccc(c1)OC
• InChI: InChI=1S/C21H22N2O3/c1-3-23(11-12-26-19-10-6-9-18(14-19)25-2)21(24)20-13-16-7-4-5-8-17(16)15-22-20/h4-10,13-15H,3,11-12H2,1-2H3
• InChIKey: WJCSUBLTZPCBII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(3-methoxyphenoxy)ethyl]isoquinoline-3-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(3-methoxyphenoxy)ethyl]isoquinoline-3-carboxamide
• 别名: N-ethyl-N-[2-(3-methoxyphenoxy)ethyl]isoquinoline-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2720592
• LogD (pH = 7.4): 3.272079
• Log P: 3.2720792
• 摩尔折射率: 100.6151 cm^3
• 极化性: 39.94304 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.56
• LOG S: -4.79
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7