7-fluoro-1-methyl-2-(2-propyl-1,3-thiazole-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 791970
• 分子式: C17H19FN2OS
• 平均质量: 318.4089632
• 单一同位素质量: 318.12021246
• SMILES: c1(C(=O)N2C(c3c(CC2)ccc(c3)F)C)nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCc2c(C1C)cc(cc2)F
• InChI: InChI=1S/C17H19FN2OS/c1-3-4-16-19-15(10-22-16)17(21)20-8-7-12-5-6-13(18)9-14(12)11(20)2/h5-6,9-11H,3-4,7-8H2,1-2H3
• InChIKey: BHNVAXFHBYVQDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-1-methyl-2-(2-propyl-1,3-thiazole-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 7-fluoro-1-methyl-2-(2-propyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline
• 别名: 7-fluoro-1-methyl-2-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

Provided by Chembridge

• LOG S: -3.92
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0
• Log P: 2.81

JChem

• 摩尔折射率: 85.9922 cm^3
• 极化性: 32.307533 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.907687
• LogD (pH = 7.4): 3.907689
• Log P: 3.907689