N-[3-(dimethylcarbamoyl)phenyl]-6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 418467
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: C(=O)(N1Cc2c(cc(SC)cc2)CC1)Nc1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)C(=O)Nc1cccc(c1)C(=O)N(C)C
• InChI: InChI=1S/C20H23N3O2S/c1-22(2)19(24)15-5-4-6-17(11-15)21-20(25)23-10-9-14-12-18(26-3)8-7-16(14)13-23/h4-8,11-12H,9-10,13H2,1-3H3,(H,21,25)
• InChIKey: JDGPSZAXUTYXJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylcarbamoyl)phenyl]-6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: N-[3-(dimethylcarbamoyl)phenyl]-6-(methylsulfanyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: N-{3-[(dimethylamino)carbonyl]phenyl}-6-(methylthio)-3,4-dihydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.033956
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.015334
• LogD (pH = 7.4): 3.015333
• Log P: 3.015334
• 摩尔折射率: 108.944 cm^3
• 极化性: 40.282005 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.47
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3