2-(3-methoxypropanoyl)-N-(1-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase编号: 373449
• 分子式: C21H26N2O4S
• 平均质量: 402.50714
• 单一同位素质量: 402.16132832
• SMILES: S(=O)(=O)(NC(c1ccccc1)C)c1cc2c(CN(C(=O)CCOC)CC2)cc1
• Canonical SMILES: COCCC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C21H26N2O4S/c1-16(17-6-4-3-5-7-17)22-28(25,26)20-9-8-19-15-23(12-10-18(19)14-20)21(24)11-13-27-2/h3-9,14,16,22H,10-13,15H2,1-2H3
• InChIKey: OFXYIUYEKNKCAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropanoyl)-N-(1-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: 2-(3-methoxypropanoyl)-N-(1-phenylethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: 2-(3-methoxypropanoyl)-N-(1-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.105367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2150621
• LogD (pH = 7.4): 2.2143142
• Log P: 2.2150717
• 摩尔折射率: 109.4203 cm^3
• 极化性: 42.936893 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.27
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6