1-(5-chloro-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one

• ChemBase编号: 418484
• 分子式: C18H17ClN4O3
• 平均质量: 372.80558
• 单一同位素质量: 372.0989181
• SMILES: c1(c2noc(c2)C)nnc(o1)CCC(=O)N1Cc2c(CC1)c(Cl)ccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2Cl)CCc1nnc(o1)c1noc(c1)C
• InChI: InChI=1S/C18H17ClN4O3/c1-11-9-15(22-26-11)18-21-20-16(25-18)5-6-17(24)23-8-7-13-12(10-23)3-2-4-14(13)19/h2-4,9H,5-8,10H2,1H3
• InChIKey: DXDVPCCYIBJOBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloro-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
• IUPAC传统名: 1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
• 别名: 5-chloro-2-{3-[5-(5-methyl-3-isoxazolyl)-1,3,4-oxadiazol-2-yl]propanoyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8861561
• LogD (pH = 7.4): 1.8861561
• Log P: 1.8861561
• 摩尔折射率: 107.9815 cm^3
• 极化性: 36.551136 Å^3
• 极化表面积: 85.26 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: 6
• 质子供体: 0
• Log P: 0.33
• LOG S: -4.05
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 4