N,N-bis(1,3-oxazol-4-ylmethyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide

• ChemBase编号: 571662
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c1(C(=O)N(Cc2ncoc2)Cc2ncoc2)cc2c(nc1)CCCC2
• Canonical SMILES: O=C(N(Cc1cocn1)Cc1cocn1)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C18H18N4O3/c23-18(14-5-13-3-1-2-4-17(13)19-6-14)22(7-15-9-24-11-20-15)8-16-10-25-12-21-16/h5-6,9-12H,1-4,7-8H2
• InChIKey: JAFNBCFKUKULFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-bis(1,3-oxazol-4-ylmethyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide
• IUPAC传统名: N,N-bis(1,3-oxazol-4-ylmethyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N,N-bis(1,3-oxazol-4-ylmethyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.83304983
• LogD (pH = 7.4): 0.87484694
• Log P: 0.87540877
• 摩尔折射率: 89.4309 cm^3
• 极化性: 33.636124 Å^3
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.26
• LOG S: -3.2
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5