N-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 427792
• 分子式: C18H18ClFN2O
• 平均质量: 332.7997232
• 单一同位素质量: 332.10916911
• SMILES: N1(C(C(=O)NCc2c(F)cccc2Cl)Cc2c(C1)cccc2)C
• Canonical SMILES: O=C(C1Cc2ccccc2CN1C)NCc1c(F)cccc1Cl
• InChI: InChI=1S/C18H18ClFN2O/c1-22-11-13-6-3-2-5-12(13)9-17(22)18(23)21-10-14-15(19)7-4-8-16(14)20/h2-8,17H,9-11H2,1H3,(H,21,23)
• InChIKey: XYKNMZGPUKVZBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-2-methyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• 极化性: 34.502728 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.879359
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2485442
• LogD (pH = 7.4): 3.4422445
• Log P: 3.532424
• 摩尔折射率: 90.0929 cm^3

Provided by Chembridge

• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.91