N-[2-(dimethyl-1,3-thiazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxolane-2-carboxamide

• ChemBase编号: 833105
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: c1(C(=O)N2Cc3c(CC2)ccc(NC(=O)C2OCCC2)c3)c(nc(s1)C)C
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C20H23N3O3S/c1-12-18(27-13(2)21-12)20(25)23-8-7-14-5-6-16(10-15(14)11-23)22-19(24)17-4-3-9-26-17/h5-6,10,17H,3-4,7-9,11H2,1-2H3,(H,22,24)
• InChIKey: IMOIKVZKEKIJQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1,3-thiazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxolane-2-carboxamide
• IUPAC传统名: N-[2-(dimethyl-1,3-thiazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
• 别名: N-{2-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}tetrahydrofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.801266
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7625208
• LogD (pH = 7.4): 1.7626067
• Log P: 1.7626096
• 摩尔折射率: 105.4794 cm^3
• 极化性: 39.271103 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 0.21
• LOG S: -3.5
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 3