3-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]isoquinoline

• ChemBase编号: 506406
• 分子式: C20H16Cl2N2O2
• 平均质量: 387.25924
• 单一同位素质量: 386.05888312
• SMILES: N1(C(=O)c2ncc3c(c2)cccc3)CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: O=C(c1ncc2c(c1)cccc2)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C20H16Cl2N2O2/c21-16-6-5-14(9-17(16)22)19-12-24(7-8-26-19)20(25)18-10-13-3-1-2-4-15(13)11-23-18/h1-6,9-11,19H,7-8,12H2
• InChIKey: WSLPEMYVYGYVTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]isoquinoline
• IUPAC传统名: 3-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]isoquinoline
• 别名: 3-{[2-(3,4-dichlorophenyl)morpholin-4-yl]carbonyl}isoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.202702
• LogD (pH = 7.4): 4.2027216
• Log P: 4.202722
• 摩尔折射率: 101.818 cm^3
• 极化性: 40.45383 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.89
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 2