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

• ChemBase编号: 528408
• 分子式: C27H26N4O2S
• 平均质量: 470.58594
• 单一同位素质量: 470.17764709
• SMILES: N1(C(=O)Cc2c[nH]c3c2cccc3)Cc2c(c(CNC(=O)/C=C/c3sccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(/C=C/c1cccs1)NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H26N4O2S/c1-18-24(16-30-26(32)9-8-21-5-4-12-34-21)22-10-11-31(17-20(22)15-28-18)27(33)13-19-14-29-25-7-3-2-6-23(19)25/h2-9,12,14-15,29H,10-11,13,16-17H2,1H3,(H,30,32)/b9-8+
• InChIKey: HXFANVSLRRCGMI-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-({7-[2-(1H-indol-3-yl)acetyl]-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-[2-(1H-indol-3-yl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-3-(thiophen-2-yl)prop-2-enamide
• 别名: (2E)-N-{[7-(1H-indol-3-ylacetyl)-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: 15.19927
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0743334
• LogD (pH = 7.4): 3.24248
• Log P: 3.2451534
• 摩尔折射率: 135.6478 cm^3
• 极化性: 52.32131 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 4.39
• LOG S: -7.1
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6