1-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 621315
• 分子式: C18H18ClN5O2
• 平均质量: 371.82082
• 单一同位素质量: 371.11490252
• SMILES: c12c(noc1CCN(C2)C(=O)CCc1nc([nH]n1)C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H18ClN5O2/c1-11-20-16(22-21-11)6-7-17(25)24-9-8-15-14(10-24)18(23-26-15)12-2-4-13(19)5-3-12/h2-5H,6-10H2,1H3,(H,20,21,22)
• InChIKey: KDOCIBXUCAYKLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: 3-(4-chlorophenyl)-5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3348472
• LogD (pH = 7.4): 2.3278723
• Log P: 2.335644
• 摩尔折射率: 99.4146 cm^3
• 极化性: 37.959866 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.99
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4