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

• ChemBase编号: 785937
• 分子式: C26H27N3O3S
• 平均质量: 461.57588
• 单一同位素质量: 461.17731274
• SMILES: N1(C(=O)/C=C/c2sccc2)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/c1cccs1
• InChI: InChI=1S/C26H27N3O3S/c1-18-23(16-28-26(31)25(32-2)19-7-4-3-5-8-19)22-12-13-29(17-20(22)15-27-18)24(30)11-10-21-9-6-14-33-21/h3-11,14-15,25H,12-13,16-17H2,1-2H3,(H,28,31)/b11-10+
• InChIKey: SKTPSGIOYLJCKT-ZHACJKMWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.603204
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9035475
• LogD (pH = 7.4): 3.071686
• Log P: 3.0743594
• 摩尔折射率: 130.6507 cm^3
• 极化性: 49.648777 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: 2.9
• LOG S: -5.68
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6