5-{5-[2-(3-chloro-1,2-oxazol-5-yl)ethyl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 607032
• 分子式: C16H16ClN5O2
• 平均质量: 345.78354
• 单一同位素质量: 345.09925246
• SMILES: c1(nc(on1)CCc1cc(no1)Cl)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Clc1noc(c1)CCc1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C16H16ClN5O2/c1-9-15(12-4-5-18-7-10(12)8-19-9)16-20-14(24-22-16)3-2-11-6-13(17)21-23-11/h6,8,18H,2-5,7H2,1H3
• InChIKey: BUXHPOOYXJMCQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[2-(3-chloro-1,2-oxazol-5-yl)ethyl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 4-{5-[2-(3-chloro-1,2-oxazol-5-yl)ethyl]-1,2,4-oxadiazol-3-yl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 5-{5-[2-(3-chloro-5-isoxazolyl)ethyl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.95004374
• LogD (pH = 7.4): 0.6098597
• Log P: 2.1566918
• 摩尔折射率: 102.1806 cm^3
• 极化性: 33.953243 Å^3
• 极化表面积: 89.87 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: 7
• 质子供体: 1
• Log P: 0.67
• LOG S: -1.29
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 4