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

• ChemBase编号: 316835
• 分子式: C18H19ClFN3O
• 平均质量: 347.8143632
• 单一同位素质量: 347.12006814
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: O=C(Cc1ccc(cc1Cl)F)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H19ClFN3O/c1-11-16(15-4-5-21-8-13(15)9-22-11)10-23-18(24)6-12-2-3-14(20)7-17(12)19/h2-3,7,9,21H,4-6,8,10H2,1H3,(H,23,24)
• InChIKey: OYIUYTGZHBKEIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.587152
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0179675
• LogD (pH = 7.4): 0.5142702
• Log P: 2.0108824
• 摩尔折射率: 92.7105 cm^3
• 极化性: 35.309082 Å^3
• 极化表面积: 54.02 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: 3
• 质子供体: 2
• Log P: 0.72
• LOG S: -1.05
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 4