N-methyl-2-(3-methylbenzoyl)-N-(propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase编号: 656324
• 分子式: C21H26N2O3S
• 平均质量: 386.50774
• 单一同位素质量: 386.1664137
• SMILES: S(=O)(=O)(N(C(C)C)C)c1cc2c(CN(C(=O)c3cc(ccc3)C)CC2)cc1
• Canonical SMILES: Cc1cccc(c1)C(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)N(C(C)C)C
• InChI: InChI=1S/C21H26N2O3S/c1-15(2)22(4)27(25,26)20-9-8-19-14-23(11-10-17(19)13-20)21(24)18-7-5-6-16(3)12-18/h5-9,12-13,15H,10-11,14H2,1-4H3
• InChIKey: GIANUZHNPOZSSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(3-methylbenzoyl)-N-(propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: N-isopropyl-N-methyl-2-(3-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: N-isopropyl-N-methyl-2-(3-methylbenzoyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.375787
• LogD (pH = 7.4): 3.375787
• Log P: 3.375787
• 摩尔折射率: 109.0119 cm^3
• 极化性: 41.944565 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.4
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3