N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 693036
• 分子式: C19H18FN5O2
• 平均质量: 367.3769232
• 单一同位素质量: 367.14445306
• SMILES: n1nc2c(n1CCCNC(=O)C1c3c(NC(=O)C1)ccc(c3)F)cccc2
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCCCn1nnc2c1cccc2)F
• InChI: InChI=1S/C19H18FN5O2/c20-12-6-7-15-13(10-12)14(11-18(26)22-15)19(27)21-8-3-9-25-17-5-2-1-4-16(17)23-24-25/h1-2,4-7,10,14H,3,8-9,11H2,(H,21,27)(H,22,26)
• InChIKey: JKIZMLQHNWUJHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.859338
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6121876
• LogD (pH = 7.4): 1.6121916
• Log P: 1.6121918
• 摩尔折射率: 109.5316 cm^3
• 极化性: 37.602093 Å^3
• 极化表面积: 88.91 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: 4
• 质子供体: 2
• Log P: 1.53
• LOG S: -3.19
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 5