N-({7-[(2E)-3-(2,5-difluorophenyl)prop-2-enoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)oxane-4-carboxamide

• ChemBase编号: 702191
• 分子式: C25H27F2N3O3
• 平均质量: 455.4969864
• 单一同位素质量: 455.20204818
• SMILES: N1(C(=O)/C=C/c2c(ccc(c2)F)F)Cc2c(c(CNC(=O)C3CCOCC3)c(nc2)C)CC1
• Canonical SMILES: O=C(C1CCOCC1)NCc1c(C)ncc2c1CCN(C2)C(=O)/C=C/c1cc(F)ccc1F
• InChI: InChI=1S/C25H27F2N3O3/c1-16-22(14-29-25(32)17-7-10-33-11-8-17)21-6-9-30(15-19(21)13-28-16)24(31)5-2-18-12-20(26)3-4-23(18)27/h2-5,12-13,17H,6-11,14-15H2,1H3,(H,29,32)/b5-2+
• InChIKey: ZQTLTZFTUNIHLD-GORDUTHDSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2E)-3-(2,5-difluorophenyl)prop-2-enoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)oxane-4-carboxamide
• IUPAC传统名: N-({7-[(2E)-3-(2,5-difluorophenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)oxane-4-carboxamide
• 别名: N-({7-[(2E)-3-(2,5-difluorophenyl)-2-propenoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.164235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9347653
• LogD (pH = 7.4): 2.1029067
• Log P: 2.1055799
• 摩尔折射率: 122.133 cm^3
• 极化性: 45.5862 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 1.43
• LOG S: -5.57
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5