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

• ChemBase编号: 610014
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(nc(on1)CCc1c(onc1C)C)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)CCc1c(C)noc1C)CCNC2
• InChI: InChI=1S/C18H21N5O2/c1-10-14(12(3)24-22-10)4-5-16-21-18(23-25-16)17-11(2)20-9-13-8-19-7-6-15(13)17/h9,19H,4-8H2,1-3H3
• InChIKey: KTBJPOSEACPATF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[2-(dimethyl-1,2-oxazol-4-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-(dimethyl-1,2-oxazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 5-{5-[2-(3,5-dimethyl-4-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): -1.1801461
• LogD (pH = 7.4): 0.3798254
• Log P: 1.9266688
• 摩尔折射率: 106.0242 cm^3
• 极化性: 35.47093 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: 0.24
• LOG S: -2.19
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 4