N-methyl-1-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 423902
• 分子式: C21H19N3O2S
• 平均质量: 377.45946
• 单一同位素质量: 377.11979786
• SMILES: n1c(scc1CN(C(=O)C1NC(=O)c2c(C1)cccc2)C)c1ccccc1
• Canonical SMILES: O=C(C1NC(=O)c2c(C1)cccc2)N(Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C21H19N3O2S/c1-24(12-16-13-27-20(22-16)14-7-3-2-4-8-14)21(26)18-11-15-9-5-6-10-17(15)19(25)23-18/h2-10,13,18H,11-12H2,1H3,(H,23,25)
• InChIKey: JRJBJWPPPDOMIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-methyl-1-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-2H-isoquinoline-3-carboxamide
• 别名: N-methyl-1-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.792669
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9071999
• LogD (pH = 7.4): 2.9073064
• Log P: 2.9073079
• 摩尔折射率: 115.1886 cm^3
• 极化性: 40.486034 Å^3
• 极化表面积: 62.3 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: 2.4
• LOG S: -4.0
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4