(2E)-N-({7-[(3,5-dimethoxyphenyl)methyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-(2-fluorophenyl)prop-2-enamide

• ChemBase编号: 492864
• 分子式: C28H30FN3O3
• 平均质量: 475.5545032
• 单一同位素质量: 475.22712006
• SMILES: c1(c2c(CN(Cc3cc(cc(c3)OC)OC)CC2)cnc1C)CNC(=O)/C=C/c1c(F)cccc1
• Canonical SMILES: COc1cc(CN2CCc3c(C2)cnc(c3CNC(=O)/C=C/c2ccccc2F)C)cc(c1)OC
• InChI: InChI=1S/C28H30FN3O3/c1-19-26(16-31-28(33)9-8-21-6-4-5-7-27(21)29)25-10-11-32(18-22(25)15-30-19)17-20-12-23(34-2)14-24(13-20)35-3/h4-9,12-15H,10-11,16-18H2,1-3H3,(H,31,33)/b9-8+
• InChIKey: DRDZWOVUQUVMTJ-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-({7-[(3,5-dimethoxyphenyl)methyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-(2-fluorophenyl)prop-2-enamide
• IUPAC传统名: (2E)-N-({7-[(3,5-dimethoxyphenyl)methyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-3-(2-fluorophenyl)prop-2-enamide
• 别名: (2E)-N-{[7-(3,5-dimethoxybenzyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-(2-fluorophenyl)acrylamide

理论计算性质

JChem

• Acid pKa: 14.690079
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.637473
• LogD (pH = 7.4): 3.3484492
• Log P: 3.7241085
• 摩尔折射率: 136.4337 cm^3
• 极化性: 51.549797 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.56
• LOG S: -5.75
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6