5-{5-[1-(furan-2-ylmethyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 575388
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(nc(on1)C1CN(Cc2occc2)CCC1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)C1CCCN(C1)Cc1ccco1)CCNC2
• InChI: InChI=1S/C21H25N5O2/c1-14-19(18-6-7-22-10-16(18)11-23-14)20-24-21(28-25-20)15-4-2-8-26(12-15)13-17-5-3-9-27-17/h3,5,9,11,15,22H,2,4,6-8,10,12-13H2,1H3
• InChIKey: BNGWONYIOPJRRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[1-(furan-2-ylmethyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 4-{5-[1-(furan-2-ylmethyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 5-{5-[1-(2-furylmethyl)-3-piperidinyl]-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): -3.9309793
• LogD (pH = 7.4): -0.62122566
• Log P: 2.2314143
• 摩尔折射率: 118.0939 cm^3
• 极化性: 41.05021 Å^3
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.13
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 4