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

• ChemBase编号: 375820
• 分子式: C28H28FN3O3
• 平均质量: 473.5386232
• 单一同位素质量: 473.21146999
• SMILES: N1(C(=O)/C=C/c2cc(F)ccc2)Cc2c(c(CNC(=O)C(c3ccccc3)OC)c(nc2)C)CC1
• Canonical SMILES: COC(c1ccccc1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)/C=C/c1cccc(c1)F
• InChI: InChI=1S/C28H28FN3O3/c1-19-25(17-31-28(34)27(35-2)21-8-4-3-5-9-21)24-13-14-32(18-22(24)16-30-19)26(33)12-11-20-7-6-10-23(29)15-20/h3-12,15-16,27H,13-14,17-18H2,1-2H3,(H,31,34)/b12-11+
• InChIKey: GQSVLQAUHQVMEF-VAWYXSNFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.645403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.133368
• LogD (pH = 7.4): 3.3015065
• Log P: 3.30418
• 摩尔折射率: 133.9772 cm^3
• 极化性: 50.647907 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -6.13
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6