7-fluoro-N-(5-methanesulfonyl-2-methylphenyl)-1-methyl-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 848080
• 分子式: C19H21FN2O3S
• 平均质量: 376.4450432
• 单一同位素质量: 376.12569176
• SMILES: N1(C(=O)Nc2cc(S(=O)(=O)C)ccc2C)C(c2c(CC1)ccc(c2)F)C
• Canonical SMILES: Fc1ccc2c(c1)C(C)N(CC2)C(=O)Nc1cc(ccc1C)S(=O)(=O)C
• InChI: InChI=1S/C19H21FN2O3S/c1-12-4-7-16(26(3,24)25)11-18(12)21-19(23)22-9-8-14-5-6-15(20)10-17(14)13(22)2/h4-7,10-11,13H,8-9H2,1-3H3,(H,21,23)
• InChIKey: UMUACDFKQLGNEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-(5-methanesulfonyl-2-methylphenyl)-1-methyl-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: 7-fluoro-N-(5-methanesulfonyl-2-methylphenyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: 7-fluoro-1-methyl-N-[2-methyl-5-(methylsulfonyl)phenyl]-3,4-dihydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.98033
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0021312
• LogD (pH = 7.4): 3.0021303
• Log P: 3.0021312
• 摩尔折射率: 100.9933 cm^3
• 极化性: 38.164036 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.52
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 2