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

• ChemBase编号: 754088
• 分子式: C18H17N7O
• 平均质量: 347.37388
• 单一同位素质量: 347.1494582
• SMILES: c1(nc(Cn2nc3c(n2)cccc3)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)Cn1nc3c(n1)cccc3)CCNC2
• InChI: InChI=1S/C18H17N7O/c1-11-17(13-6-7-19-8-12(13)9-20-11)18-21-16(26-24-18)10-25-22-14-4-2-3-5-15(14)23-25/h2-5,9,19H,6-8,10H2,1H3
• InChIKey: JPFLPFTXLLWXCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(2H-1,2,3-benzotriazol-2-ylmethyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 4-[5-(1,2,3-benzotriazol-2-ylmethyl)-1,2,4-oxadiazol-3-yl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 5-[5-(2H-1,2,3-benzotriazol-2-ylmethyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.94129795
• LogD (pH = 7.4): 0.6189104
• Log P: 2.1651375
• 摩尔折射率: 118.5552 cm^3
• 极化性: 37.61515 Å^3
• 极化表面积: 94.55 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: 7
• 质子供体: 1
• Log P: 1.02
• LOG S: -1.6
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 3