N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-5,6,7,8-tetrahydroquinoline-3-carboxamide

• ChemBase编号: 782475
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(C(=O)N(Cc2cc3c(non3)cc2)C)cc2c(nc1)CCCC2
• Canonical SMILES: CN(C(=O)c1cnc2c(c1)CCCC2)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C18H18N4O2/c1-22(11-12-6-7-16-17(8-12)21-24-20-16)18(23)14-9-13-4-2-3-5-15(13)19-10-14/h6-10H,2-5,11H2,1H3
• InChIKey: JEEBIIXDPIWBGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-5,6,7,8-tetrahydroquinoline-3-carboxamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-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): 2.4114752
• LogD (pH = 7.4): 2.4536643
• Log P: 2.4542317
• 摩尔折射率: 90.5207 cm^3
• 极化性: 34.661507 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.43
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3