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

• ChemBase编号: 512122
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(nc(c2c(cco2)C)on1)c1c2c(CN(C(=O)C(C)C)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2c1noc(n1)c1occc1C)C)C(C)C
• InChI: InChI=1S/C20H22N4O3/c1-11(2)20(25)24-7-5-15-14(10-24)9-21-13(4)16(15)18-22-19(27-23-18)17-12(3)6-8-26-17/h6,8-9,11H,5,7,10H2,1-4H3
• InChIKey: WQTFHDVPFLQZJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1619895
• LogD (pH = 7.4): 3.1849577
• Log P: 3.185259
• 摩尔折射率: 122.3784 cm^3
• 极化性: 38.884674 Å^3
• 极化表面积: 85.26 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: 6
• 质子供体: 0
• Log P: 1.41
• LOG S: -3.07
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 3