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

• ChemBase编号: 694842
• 分子式: C19H21F2N3O
• 平均质量: 345.3863464
• 单一同位素质量: 345.16526875
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)CCc1cc(c(cc1)F)F
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCNC2)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H21F2N3O/c1-12-16(15-6-7-22-9-14(15)10-23-12)11-24-19(25)5-3-13-2-4-17(20)18(21)8-13/h2,4,8,10,22H,3,5-7,9,11H2,1H3,(H,24,25)
• InChIKey: JCQZGAKYBVFGNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.099498
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0347421
• LogD (pH = 7.4): 0.49749532
• Log P: 1.9941083
• 摩尔折射率: 92.7231 cm^3
• 极化性: 34.941677 Å^3
• 极化表面积: 54.02 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: 3
• 质子供体: 2
• Log P: 1.03
• LOG S: -1.3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 5