2-(1H-indole-5-carbonyl)-6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 846839
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(nc(on1)C)c1c2c(CN(C(=O)c3cc4c([nH]cc4)cc3)CC2)cnc1C
• Canonical SMILES: Cc1onc(n1)c1c(C)ncc2c1CCN(C2)C(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C21H19N5O2/c1-12-19(20-24-13(2)28-25-20)17-6-8-26(11-16(17)10-23-12)21(27)15-3-4-18-14(9-15)5-7-22-18/h3-5,7,9-10,22H,6,8,11H2,1-2H3
• InChIKey: VUJGLANOIZDUMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indole-5-carbonyl)-6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 2-(1H-indole-5-carbonyl)-6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 2-(1H-indol-5-ylcarbonyl)-6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• Acid pKa: 15.914338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4262123
• LogD (pH = 7.4): 2.449409
• Log P: 2.4497132
• 摩尔折射率: 116.841 cm^3
• 极化性: 40.765343 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.53
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 2