2-{3-[(2-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 346169
• 分子式: C20H19ClN2O2
• 平均质量: 354.83006
• 单一同位素质量: 354.11350554
• SMILES: N1(C(=O)C2ON=C(C2)Cc2c(Cl)cccc2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)C1ON=C(C1)Cc1ccccc1Cl
• InChI: InChI=1S/C20H19ClN2O2/c21-18-8-4-3-6-15(18)11-17-12-19(25-22-17)20(24)23-10-9-14-5-1-2-7-16(14)13-23/h1-8,19H,9-13H2
• InChIKey: GMHUDAGNZZDIFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(2-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{3-[(2-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-{[3-(2-chlorobenzyl)-4,5-dihydro-5-isoxazolyl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 15.338971
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9623573
• LogD (pH = 7.4): 3.965122
• Log P: 3.9651573
• 摩尔折射率: 97.5335 cm^3
• 极化性: 37.684963 Å^3
• 极化表面积: 41.9 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: 3
• 质子供体: 0
• Log P: 4.79
• LOG S: -3.83
• 极化表面积: 41.9 Å^2
• 可自由旋转的化学键: 3