N-[(4-chlorophenyl)methyl]-2-propanoyl-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase编号: 412487
• 分子式: C19H21ClN2O3S
• 平均质量: 392.89964
• 单一同位素质量: 392.09614122
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)CC)CC2)cc1)NCc1ccc(Cl)cc1
• Canonical SMILES: CCC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C19H21ClN2O3S/c1-2-19(23)22-10-9-15-11-18(8-5-16(15)13-22)26(24,25)21-12-14-3-6-17(20)7-4-14/h3-8,11,21H,2,9-10,12-13H2,1H3
• InChIKey: ITGWVGICZUNMLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)methyl]-2-propanoyl-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: N-[(4-chlorophenyl)methyl]-2-propanoyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: N-(4-chlorobenzyl)-2-propionyl-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.114866
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0401766
• LogD (pH = 7.4): 3.039445
• Log P: 3.040186
• 摩尔折射率: 103.2804 cm^3
• 极化性: 40.43991 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.86
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4