1-{5-[5-(5-cyclopropyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}-2-methylpropan-1-one

• ChemBase编号: 357972
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: c1(nc(c2noc(c2)C2CC2)on1)c1c2c(CN(C(=O)C(C)C)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2c1noc(n1)c1noc(c1)C1CC1)C)C(C)C
• InChI: InChI=1S/C21H23N5O3/c1-11(2)21(27)26-7-6-15-14(10-26)9-22-12(3)18(15)19-23-20(29-25-19)16-8-17(28-24-16)13-4-5-13/h8-9,11,13H,4-7,10H2,1-3H3
• InChIKey: DTHJITUXVGQLJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[5-(5-cyclopropyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}-2-methylpropan-1-one
• IUPAC传统名: 1-{5-[5-(5-cyclopropyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl}-2-methylpropan-1-one
• 别名: 5-[5-(5-cyclopropyl-3-isoxazolyl)-1,2,4-oxadiazol-3-yl]-2-isobutyryl-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: 0
• LogD (pH = 5.5): 3.0171025
• LogD (pH = 7.4): 3.0400753
• Log P: 3.0403767
• 摩尔折射率: 128.3594 cm^3
• 极化性: 40.982437 Å^3
• 极化表面积: 98.15 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: 0
• Log P: 0.86
• LOG S: -2.81
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 4