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

• ChemBase编号: 318825
• 分子式: C27H27N3O3S
• 平均质量: 473.58658
• 单一同位素质量: 473.17731274
• SMILES: N1(C(=O)c2cc(OCC=C)ccc2)Cc2c(c(CNC(=O)/C=C/c3sccc3)c(nc2)C)CC1
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)/C=C/c1cccs1)C
• InChI: InChI=1S/C27H27N3O3S/c1-3-13-33-22-7-4-6-20(15-22)27(32)30-12-11-24-21(18-30)16-28-19(2)25(24)17-29-26(31)10-9-23-8-5-14-34-23/h3-10,14-16H,1,11-13,17-18H2,2H3,(H,29,31)/b10-9+
• InChIKey: HCPJKVVTZRAUSV-MDZDMXLPSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-({3-methyl-7-[3-(prop-2-en-1-yloxy)benzoyl]-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-[3-(prop-2-en-1-yloxy)benzoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-3-(thiophen-2-yl)prop-2-enamide
• 别名: (2E)-N-({7-[3-(allyloxy)benzoyl]-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: 14.9899
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5690086
• LogD (pH = 7.4): 3.7371316
• Log P: 3.7398045
• 摩尔折射率: 136.1358 cm^3
• 极化性: 51.018875 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.1
• LOG S: -7.19
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8