(2E)-N-({7-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-(thiophen-2-yl)prop-2-enamide

• ChemBase编号: 461350
• 分子式: C27H27N3O4S
• 平均质量: 489.58598
• 单一同位素质量: 489.17222736
• SMILES: N1(C(=O)CCc2cc3c(OCO3)cc2)Cc2c(c(CNC(=O)/C=C/c3sccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(/C=C/c1cccs1)NCc1c(C)ncc2c1CCN(C2)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H27N3O4S/c1-18-23(15-29-26(31)8-6-21-3-2-12-35-21)22-10-11-30(16-20(22)14-28-18)27(32)9-5-19-4-7-24-25(13-19)34-17-33-24/h2-4,6-8,12-14H,5,9-11,15-17H2,1H3,(H,29,31)/b8-6+
• InChIKey: UUIPWRJVYLDENW-SOFGYWHQSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-({7-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-(thiophen-2-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-({7-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-3-(thiophen-2-yl)prop-2-enamide
• 别名: (2E)-N-({7-[3-(1,3-benzodioxol-5-yl)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-(2-thienyl)acrylamide

理论计算性质

JChem

• Acid pKa: 15.23583
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.043373
• LogD (pH = 7.4): 3.2115202
• Log P: 3.2141936
• 摩尔折射率: 134.9292 cm^3
• 极化性: 51.43846 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -6.22
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7