N-cyclohexyl-7-[2-(2-fluorophenyl)acetamido]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 721349
• 分子式: C24H28FN3O2
• 平均质量: 409.4964232
• 单一同位素质量: 409.21655537
• SMILES: C(=O)(N1Cc2c(CC1)ccc(NC(=O)Cc1c(F)cccc1)c2)NC1CCCCC1
• Canonical SMILES: O=C(Cc1ccccc1F)Nc1ccc2c(c1)CN(CC2)C(=O)NC1CCCCC1
• InChI: InChI=1S/C24H28FN3O2/c25-22-9-5-4-6-18(22)15-23(29)26-21-11-10-17-12-13-28(16-19(17)14-21)24(30)27-20-7-2-1-3-8-20/h4-6,9-11,14,20H,1-3,7-8,12-13,15-16H2,(H,26,29)(H,27,30)
• InChIKey: ZZZUWQAJVZQETI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-7-[2-(2-fluorophenyl)acetamido]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: N-cyclohexyl-7-[2-(2-fluorophenyl)acetamido]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: N-cyclohexyl-7-{[(2-fluorophenyl)acetyl]amino}-3,4-dihydro-2(1H)-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.845788
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.0855784
• LogD (pH = 7.4): 4.0855784
• Log P: 4.0855784
• 摩尔折射率: 116.5704 cm^3
• 极化性: 43.753483 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 4.37
• LOG S: -6.9
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4