3-chloro-5-fluoro-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide

• ChemBase编号: 698373
• 分子式: C17H17ClFN3O
• 平均质量: 333.7877832
• 单一同位素质量: 333.10441808
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)c1cc(cc(c1)F)Cl
• Canonical SMILES: Fc1cc(Cl)cc(c1)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C17H17ClFN3O/c1-10-16(15-2-3-20-7-12(15)8-21-10)9-22-17(23)11-4-13(18)6-14(19)5-11/h4-6,8,20H,2-3,7,9H2,1H3,(H,22,23)
• InChIKey: SQUPBLIUNBCNBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-fluoro-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide
• IUPAC传统名: 3-chloro-5-fluoro-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide
• 别名: 3-chloro-5-fluoro-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.844012
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.99812603
• LogD (pH = 7.4): 0.53411657
• Log P: 2.030717
• 摩尔折射率: 88.6591 cm^3
• 极化性: 33.266773 Å^3
• 极化表面积: 54.02 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: 3
• 质子供体: 2
• Log P: 1.81
• LOG S: -1.88
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 3