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

• ChemBase编号: 324858
• 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/c2c(c(F)ccc2)F)Cc2c(c(CNC(=O)Cc3cscc3)c(nc2)C)CC1
• Canonical SMILES: O=C(Cc1cscc1)NCc1c(C)ncc2c1CCN(C2)C(=O)/C=C/c1cccc(c1F)F
• InChI: InChI=1S/C25H23F2N3O2S/c1-16-21(13-29-23(31)11-17-8-10-33-15-17)20-7-9-30(14-19(20)12-28-16)24(32)6-5-18-3-2-4-22(26)25(18)27/h2-6,8,10,12,15H,7,9,11,13-14H2,1H3,(H,29,31)/b6-5+
• InChIKey: XYMGNHFZTDRBOA-AATRIKPKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.042041
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1285415
• LogD (pH = 7.4): 3.2966826
• Log P: 3.2993557
• 摩尔折射率: 125.21 cm^3
• 极化性: 46.490078 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: 3.14
• LOG S: -6.97
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6