5-[5-(azocan-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 539348
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(nc(on1)CN1CCCCCCC1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)CN1CCCCCCC1)CCNC2
• InChI: InChI=1S/C19H27N5O/c1-14-18(16-7-8-20-11-15(16)12-21-14)19-22-17(25-23-19)13-24-9-5-3-2-4-6-10-24/h12,20H,2-11,13H2,1H3
• InChIKey: XZTIBUONCLPANP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(azocan-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 4-[5-(azocan-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 5-[5-(1-azocanylmethyl)-1,2,4-oxadiazol-3-yl]-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: 1
• LogD (pH = 5.5): -3.3060696
• LogD (pH = 7.4): 0.041167744
• Log P: 2.4060068
• 摩尔折射率: 110.2911 cm^3
• 极化性: 38.353596 Å^3
• 极化表面积: 67.08 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: 1
• Log P: 1.99
• LOG S: -2.38
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 3