5-chloro-2-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 828299
• 分子式: C19H19ClN2O2
• 平均质量: 342.81936
• 单一同位素质量: 342.11350554
• SMILES: n1c(oc(c1CN1Cc2c(CC1)c(Cl)ccc2)C)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1nc(c(o1)C)CN1CCc2c(C1)cccc2Cl
• InChI: InChI=1S/C19H19ClN2O2/c1-12-6-7-18(23-12)19-21-17(13(2)24-19)11-22-9-8-15-14(10-22)4-3-5-16(15)20/h3-7H,8-11H2,1-2H3
• InChIKey: QOFAGOFPKRUBQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 5-chloro-2-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}-3,4-dihydro-1H-isoquinoline
• 别名: 5-chloro-2-{[5-methyl-2-(5-methyl-2-furyl)-1,3-oxazol-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8781667
• LogD (pH = 7.4): 3.7529237
• Log P: 3.7905517
• 摩尔折射率: 105.3068 cm^3
• 极化性: 36.53018 Å^3
• 极化表面积: 42.41 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: 0
• Log P: 4.62
• LOG S: -4.21
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 3