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

• ChemBase编号: 372142
• 分子式: C22H27FN2O2
• 平均质量: 370.4603832
• 单一同位素质量: 370.20565633
• SMILES: C1(N(Cc2c(C1)cccc2)C)C(=O)N(Cc1ccc(F)cc1)CCCOC
• Canonical SMILES: COCCCN(C(=O)C1Cc2ccccc2CN1C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H27FN2O2/c1-24-16-19-7-4-3-6-18(19)14-21(24)22(26)25(12-5-13-27-2)15-17-8-10-20(23)11-9-17/h3-4,6-11,21H,5,12-16H2,1-2H3
• InChIKey: LXFSDCDMLGQTKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5152736
• LogD (pH = 7.4): 2.972746
• Log P: 3.1650395
• 摩尔折射率: 106.0937 cm^3
• 极化性: 40.676785 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 3.03
• LOG S: -4.49
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7