6-methoxy-N-methyl-2-oxo-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 707761
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(noc2c1CCCC2)CN(C(=O)C1c2c(NC(=O)C1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N(Cc1noc2c1CCCC2)C
• InChI: InChI=1S/C20H23N3O4/c1-23(11-17-13-5-3-4-6-18(13)27-22-17)20(25)15-10-19(24)21-16-8-7-12(26-2)9-14(15)16/h7-9,15H,3-6,10-11H2,1-2H3,(H,21,24)
• InChIKey: QVEJFXAZLMOXNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-methyl-2-oxo-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-methoxy-N-methyl-2-oxo-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-methoxy-N-methyl-2-oxo-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.224321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6089389
• LogD (pH = 7.4): 1.6089398
• Log P: 1.6089399
• 摩尔折射率: 101.5507 cm^3
• 极化性: 37.671295 Å^3
• 极化表面积: 84.67 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: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.01
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 4