N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 513849
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1c(n(nc1C)CCCNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C18H23N5O3/c1-11-20-12(2)23(22-11)8-4-7-19-18(25)15-10-17(24)21-16-6-5-13(26-3)9-14(15)16/h5-6,9,15H,4,7-8,10H2,1-3H3,(H,19,25)(H,21,24)
• InChIKey: YFNYYHWCYXWZCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 0.35848364
• LogD (pH = 7.4): 0.3594247
• Log P: 0.3594368
• 摩尔折射率: 109.7049 cm^3
• 极化性: 36.501926 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.164561
• 质子受体: 5

Provided by Chembridge

• 质子供体: 2
• Log P: -0.38
• LOG S: -2.79
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5