N-(3-methanesulfonamidophenyl)-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 654583
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: N1(C(=O)Nc2cc(NS(=O)(=O)C)ccc2)C(c2c(CC1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)C(C)N(CC2)C(=O)Nc1cccc(c1)NS(=O)(=O)C
• InChI: InChI=1S/C19H23N3O4S/c1-13-18-12-17(26-2)8-7-14(18)9-10-22(13)19(23)20-15-5-4-6-16(11-15)21-27(3,24)25/h4-8,11-13,21H,9-10H2,1-3H3,(H,20,23)
• InChIKey: OAXCIMYWVCEQLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methanesulfonamidophenyl)-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: N-(3-methanesulfonamidophenyl)-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: 7-methoxy-1-methyl-N-{3-[(methylsulfonyl)amino]phenyl}-3,4-dihydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 9.481658
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7211272
• LogD (pH = 7.4): 1.7179937
• Log P: 1.7211673
• 摩尔折射率: 104.8785 cm^3
• 极化性: 40.41468 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 2.48
• LOG S: -4.16
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 3