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

• ChemBase编号: 319534
• 分子式: C28H25N3O2S
• 平均质量: 467.582
• 单一同位素质量: 467.16674806
• SMILES: N1(C(=O)c2c3c(ccc2)cccc3)Cc2c(c(CNC(=O)/C=C/c3sccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCN(C2)C(=O)c1cccc2c1cccc2)/C=C/c1cccs1
• InChI: InChI=1S/C28H25N3O2S/c1-19-26(17-30-27(32)12-11-22-8-5-15-34-22)24-13-14-31(18-21(24)16-29-19)28(33)25-10-4-7-20-6-2-3-9-23(20)25/h2-12,15-16H,13-14,17-18H2,1H3,(H,30,32)/b12-11+
• InChIKey: UFWCCSOVDOCFLK-VAWYXSNFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.178886
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9849067
• LogD (pH = 7.4): 4.15303
• Log P: 4.1557026
• 摩尔折射率: 136.9601 cm^3
• 极化性: 52.57676 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.28
• LOG S: -7.66
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5