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

• ChemBase编号: 314464
• 分子式: C18H19F2N3O2
• 平均质量: 347.3591664
• 单一同位素质量: 347.1445333
• SMILES: c1(c(cc(cc1F)OC)F)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: COc1cc(F)c(c(c1)F)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H19F2N3O2/c1-10-14(13-3-4-21-7-11(13)8-22-10)9-23-18(24)17-15(19)5-12(25-2)6-16(17)20/h5-6,8,21H,3-4,7,9H2,1-2H3,(H,23,24)
• InChIKey: KAOJMMACUWXBDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.637674
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.617094
• LogD (pH = 7.4): -0.08482815
• Log P: 1.411703
• 摩尔折射率: 90.5339 cm^3
• 极化性: 33.62614 Å^3
• 极化表面积: 63.25 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: 4
• 质子供体: 2
• Log P: 0.66
• LOG S: -1.0
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 4