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

• ChemBase编号: 622178
• 分子式: C18H19F2N3O2
• 平均质量: 347.3591664
• 单一同位素质量: 347.1445333
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)COc1c(cc(cc1)F)F
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCNC2)COc1ccc(cc1F)F
• InChI: InChI=1S/C18H19F2N3O2/c1-11-15(14-4-5-21-7-12(14)8-22-11)9-23-18(24)10-25-17-3-2-13(19)6-16(17)20/h2-3,6,8,21H,4-5,7,9-10H2,1H3,(H,23,24)
• InChIKey: ASSCHBABPKBQDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.576208
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7967409
• LogD (pH = 7.4): -0.26450023
• Log P: 1.2321033
• 摩尔折射率: 89.3623 cm^3
• 极化性: 33.831257 Å^3
• 极化表面积: 63.25 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: 1.19
• LOG S: -1.45
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5