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

• ChemBase编号: 734132
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(nc(on1)C)c1c2c(CN(C(=O)C3CCNCCC3)CC2)cnc1C
• Canonical SMILES: Cc1onc(n1)c1c(C)ncc2c1CCN(C2)C(=O)C1CCNCCC1
• InChI: InChI=1S/C19H25N5O2/c1-12-17(18-22-13(2)26-23-18)16-6-9-24(11-15(16)10-21-12)19(25)14-4-3-7-20-8-5-14/h10,14,20H,3-9,11H2,1-2H3
• InChIKey: ABTDXTVTUATENN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azepane-4-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-(azepane-4-carbonyl)-6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 2-(4-azepanylcarbonyl)-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

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3445013
• LogD (pH = 7.4): -1.8565261
• Log P: 1.0373538
• 摩尔折射率: 110.1166 cm^3
• 极化性: 38.04416 Å^3
• 极化表面积: 84.15 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: 6
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.53
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 2