N-{2-[(4-chlorophenyl)methoxy]ethyl}-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 571360
• 分子式: C19H19ClN2O3
• 平均质量: 358.81876
• 单一同位素质量: 358.10842016
• SMILES: C1(=O)NC(C(=O)NCCOCc2ccc(Cl)cc2)Cc2c1cccc2
• Canonical SMILES: O=C(C1NC(=O)c2c(C1)cccc2)NCCOCc1ccc(cc1)Cl
• InChI: InChI=1S/C19H19ClN2O3/c20-15-7-5-13(6-8-15)12-25-10-9-21-19(24)17-11-14-3-1-2-4-16(14)18(23)22-17/h1-8,17H,9-12H2,(H,21,24)(H,22,23)
• InChIKey: RKXDKGYQFYNKHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
• 别名: N-{2-[(4-chlorobenzyl)oxy]ethyl}-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.24314
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.475666
• LogD (pH = 7.4): 2.475666
• Log P: 2.475666
• 摩尔折射率: 96.3524 cm^3
• 极化性: 36.854046 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.41
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 6