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

• ChemBase编号: 823900
• 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)c1cc(OC(F)F)ccc1
• Canonical SMILES: FC(Oc1cccc(c1)C(=O)NCc1c(C)ncc2c1CCNC2)F
• InChI: InChI=1S/C18H19F2N3O2/c1-11-16(15-5-6-21-8-13(15)9-22-11)10-23-17(24)12-3-2-4-14(7-12)25-18(19)20/h2-4,7,9,18,21H,5-6,8,10H2,1H3,(H,23,24)
• InChIKey: QNHVNCYLEGZJEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(difluoromethoxy)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide
• IUPAC传统名: 3-(difluoromethoxy)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide
• 别名: 3-(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: 14.447401
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9757858
• LogD (pH = 7.4): 0.55645674
• Log P: 2.0530574
• 摩尔折射率: 90.11 cm^3
• 极化性: 33.688095 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: 0.92
• LOG S: -1.22
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5