2-(2,2-dimethylpropanoyl)-N-[(5-methylfuran-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 673336
• 分子式: C20H26N2O4S
• 平均质量: 390.49644
• 单一同位素质量: 390.16132832
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)C(C)(C)C)CCc2cc1)NCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CNS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)C(C)(C)C
• InChI: InChI=1S/C20H26N2O4S/c1-14-5-7-17(26-14)12-21-27(24,25)18-8-6-15-9-10-22(13-16(15)11-18)19(23)20(2,3)4/h5-8,11,21H,9-10,12-13H2,1-4H3
• InChIKey: XTORHSGSCIZYFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-dimethylpropanoyl)-N-[(5-methylfuran-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-(2,2-dimethylpropanoyl)-N-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-(2,2-dimethylpropanoyl)-N-[(5-methyl-2-furyl)methyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.09438
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7949395
• LogD (pH = 7.4): 2.794173
• Log P: 2.7949498
• 摩尔折射率: 105.0917 cm^3
• 极化性: 40.89079 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.61
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 4