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

• ChemBase编号: 370793
• 分子式: C25H23F2N3O2S
• 平均质量: 467.5308264
• 单一同位素质量: 467.14790443
• SMILES: N1(C(=O)/C=C/c2cc(cc(c2)F)F)Cc2c(c(CNC(=O)Cc3sccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(Cc1cccs1)NCc1c(C)ncc2c1CCN(C2)C(=O)/C=C/c1cc(F)cc(c1)F
• InChI: InChI=1S/C25H23F2N3O2S/c1-16-23(14-29-24(31)12-21-3-2-8-33-21)22-6-7-30(15-18(22)13-28-16)25(32)5-4-17-9-19(26)11-20(27)10-17/h2-5,8-11,13H,6-7,12,14-15H2,1H3,(H,29,31)/b5-4+
• InChIKey: UTTRKBFFAISBMI-SNAWJCMRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.046365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2609808
• LogD (pH = 7.4): 3.429122
• Log P: 3.4317954
• 摩尔折射率: 124.9941 cm^3
• 极化性: 46.492527 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -7.1
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6