2-[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 600939
• 分子式: C20H16ClFN2O3
• 平均质量: 386.8040432
• 单一同位素质量: 386.08334828
• SMILES: c1(C(=O)N2Cc3c(CC2)cccc3)noc(c1)COc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H16ClFN2O3/c21-17-9-15(22)5-6-19(17)26-12-16-10-18(23-27-16)20(25)24-8-7-13-3-1-2-4-14(13)11-24/h1-6,9-10H,7-8,11-12H2
• InChIKey: YJAFHKJZQVNLBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.019545
• LogD (pH = 7.4): 4.019545
• Log P: 4.019545
• 摩尔折射率: 99.8965 cm^3
• 极化性: 37.285732 Å^3
• 极化表面积: 55.57 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: 0
• Log P: 4.08
• LOG S: -5.66
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4