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

• ChemBase编号: 624123
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: n1c(occ1CNC(=O)C1N(Cc2c(C1)cccc2)C)c1ccccc1
• Canonical SMILES: O=C(C1Cc2ccccc2CN1C)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C21H21N3O2/c1-24-13-17-10-6-5-9-16(17)11-19(24)20(25)22-12-18-14-26-21(23-18)15-7-3-2-4-8-15/h2-10,14,19H,11-13H2,1H3,(H,22,25)
• InChIKey: JHZLMVFWWUHVET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.457361
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6451327
• LogD (pH = 7.4): 2.760963
• Log P: 2.8338108
• 摩尔折射率: 110.3605 cm^3
• 极化性: 39.233875 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.95
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4