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

• ChemBase编号: 433071
• 分子式: C22H23F2N3O2S
• 平均质量: 431.4987264
• 单一同位素质量: 431.14790443
• SMILES: N1(C(=O)/C=C/c2c(c(F)ccc2)F)Cc2c(c(CNC(=O)CSC)c(nc2)C)CC1
• Canonical SMILES: CSCC(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)/C=C/c1cccc(c1F)F
• InChI: InChI=1S/C22H23F2N3O2S/c1-14-18(11-26-20(28)13-30-2)17-8-9-27(12-16(17)10-25-14)21(29)7-6-15-4-3-5-19(23)22(15)24/h3-7,10H,8-9,11-13H2,1-2H3,(H,26,28)/b7-6+
• InChIKey: XBEROWMBWZXAHE-VOTSOKGWSA-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-(methylsulfanyl)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-(methylsulfanyl)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-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 15.021609
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1273348
• LogD (pH = 7.4): 2.2954755
• Log P: 2.2981486
• 摩尔折射率: 115.8625 cm^3
• 极化性: 43.14425 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: 2.32
• LOG S: -5.91
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5