2-methyl-N-(1,2-oxazol-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 325104
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: N1(C(C(=O)NCc2nocc2)Cc2c(C1)cccc2)C
• Canonical SMILES: O=C(C1Cc2ccccc2CN1C)NCc1ccon1
• InChI: InChI=1S/C15H17N3O2/c1-18-10-12-5-3-2-4-11(12)8-14(18)15(19)16-9-13-6-7-20-17-13/h2-7,14H,8-10H2,1H3,(H,16,19)
• InChIKey: CQWVAFKVNQSLAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(1,2-oxazol-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-methyl-N-(1,2-oxazol-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: N-(isoxazol-3-ylmethyl)-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.071767
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.039625775
• LogD (pH = 7.4): 1.1582804
• Log P: 1.2316946
• 摩尔折射率: 75.9915 cm^3
• 极化性: 28.955597 Å^3
• 极化表面积: 58.37 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: 0.32
• LOG S: -2.76
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3