3-{[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 647237
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: c1(nc(on1)Cn1c(=O)oc2c1cccc2)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)Cn1c(=O)oc3c1cccc3)CCNC2
• InChI: InChI=1S/C19H17N5O3/c1-11-17(13-6-7-20-8-12(13)9-21-11)18-22-16(27-23-18)10-24-14-4-2-3-5-15(14)26-19(24)25/h2-5,9,20H,6-8,10H2,1H3
• InChIKey: HNNDMWNUEWWNKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 3-{[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-benzoxazol-2-one
• 别名: 3-{[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-benzoxazol-2(3H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4473926
• LogD (pH = 7.4): 0.11303744
• Log P: 1.6588296
• 摩尔折射率: 108.3391 cm^3
• 极化性: 37.261654 Å^3
• 极化表面积: 93.38 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: 0.55
• LOG S: -1.31
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 3