methyl 3-(6-methyl-5-{[(2E)-3-(thiophen-2-yl)prop-2-enamido]methyl}-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carbonyl)benzoate

• ChemBase编号: 512463
• 分子式: C26H25N3O4S
• 平均质量: 475.5594
• 单一同位素质量: 475.1565773
• SMILES: N1(C(=O)c2cc(C(=O)OC)ccc2)Cc2c(c(CNC(=O)/C=C/c3sccc3)c(nc2)C)CC1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)/C=C/c1cccs1)C
• InChI: InChI=1S/C26H25N3O4S/c1-17-23(15-28-24(30)9-8-21-7-4-12-34-21)22-10-11-29(16-20(22)14-27-17)25(31)18-5-3-6-19(13-18)26(32)33-2/h3-9,12-14H,10-11,15-16H2,1-2H3,(H,28,30)/b9-8+
• InChIKey: WLAQOBCQZJZQPQ-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(6-methyl-5-{[(2E)-3-(thiophen-2-yl)prop-2-enamido]methyl}-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carbonyl)benzoate
• IUPAC传统名: methyl 3-(6-methyl-5-{[(2E)-3-(thiophen-2-yl)prop-2-enamido]methyl}-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl)benzoate
• 别名: methyl 3-{[6-methyl-5-({[(2E)-3-(2-thienyl)-2-propenoyl]amino}methyl)-3,4-dihydro-2,7-naphthyridin-2(1H)-yl]carbonyl}benzoate

理论计算性质

JChem

• Acid pKa: 14.929071
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9989069
• LogD (pH = 7.4): 3.16703
• Log P: 3.169703
• 摩尔折射率: 132.5352 cm^3
• 极化性: 49.4994 Å^3
• 极化表面积: 88.6 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: 3.21
• LOG S: -7.01
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 6