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

• ChemBase编号: 712753
• 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)c1c(OC(F)F)cccc1
• Canonical SMILES: FC(Oc1ccccc1C(=O)NCc1c(C)ncc2c1CCNC2)F
• InChI: InChI=1S/C18H19F2N3O2/c1-11-15(13-6-7-21-8-12(13)9-22-11)10-23-17(24)14-4-2-3-5-16(14)25-18(19)20/h2-5,9,18,21H,6-8,10H2,1H3,(H,23,24)
• InChIKey: UVLKMBULBBHTCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.90203
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9757856
• LogD (pH = 7.4): 0.5564569
• Log P: 2.0530574
• 摩尔折射率: 90.11 cm^3
• 极化性: 33.690228 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: 1.1
• LOG S: -1.37
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5