N'-(2-fluoro-5-methylphenyl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]butanediamide

• ChemBase编号: 550302
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: c1(NC(=O)CCC(=O)NCCN2Cc3c(CC2)cccc3)c(ccc(c1)C)F
• Canonical SMILES: O=C(CCC(=O)Nc1cc(C)ccc1F)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H26FN3O2/c1-16-6-7-19(23)20(14-16)25-22(28)9-8-21(27)24-11-13-26-12-10-17-4-2-3-5-18(17)15-26/h2-7,14H,8-13,15H2,1H3,(H,24,27)(H,25,28)
• InChIKey: JQSWJKGPZKYSEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2-fluoro-5-methylphenyl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]butanediamide
• IUPAC传统名: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N'-(2-fluoro-5-methylphenyl)succinamide
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl]-N'-(2-fluoro-5-methylphenyl)succinamide

理论计算性质

JChem

• Acid pKa: 11.958442
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6733274
• LogD (pH = 7.4): 2.389194
• Log P: 2.891682
• 摩尔折射率: 109.7321 cm^3
• 极化性: 41.039394 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 3.26
• LOG S: -4.78
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7