5-[5-(5-cyclopropyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 702906
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(nc(c2noc(c2)C2CC2)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1noc(c1)C1CC1)CCNC2
• InChI: InChI=1S/C17H17N5O2/c1-9-15(12-4-5-18-7-11(12)8-19-9)16-20-17(24-22-16)13-6-14(23-21-13)10-2-3-10/h6,8,10,18H,2-5,7H2,1H3
• InChIKey: JWEWAKHIRQAOLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(5-cyclopropyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 4-[5-(5-cyclopropyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 5-[5-(5-cyclopropyl-3-isoxazolyl)-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): -0.9723186
• LogD (pH = 7.4): 0.5882833
• Log P: 2.1337125
• 摩尔折射率: 109.5921 cm^3
• 极化性: 33.844326 Å^3
• 极化表面积: 89.87 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: 7
• 质子供体: 1
• Log P: 0.98
• LOG S: -1.39
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 3