methyl 3-[6-methyl-5-({[2-(methylsulfanyl)phenyl]formamido}methyl)-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carbonyl]benzoate

• ChemBase编号: 509804
• 分子式: C27H27N3O4S
• 平均质量: 489.58598
• 单一同位素质量: 489.17222736
• SMILES: N1(C(=O)c2cc(C(=O)OC)ccc2)Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccccc1SC)C
• InChI: InChI=1S/C27H27N3O4S/c1-17-23(15-29-25(31)22-9-4-5-10-24(22)35-3)21-11-12-30(16-20(21)14-28-17)26(32)18-7-6-8-19(13-18)27(33)34-2/h4-10,13-14H,11-12,15-16H2,1-3H3,(H,29,31)
• InChIKey: QDEAJWAFMFMGKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[6-methyl-5-({[2-(methylsulfanyl)phenyl]formamido}methyl)-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carbonyl]benzoate
• IUPAC传统名: methyl 3-[6-methyl-5-({[2-(methylsulfanyl)phenyl]formamido}methyl)-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzoate
• 别名: methyl 3-{[6-methyl-5-({[2-(methylthio)benzoyl]amino}methyl)-3,4-dihydro-2,7-naphthyridin-2(1H)-yl]carbonyl}benzoate

理论计算性质

JChem

• Acid pKa: 14.358018
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.208986
• LogD (pH = 7.4): 3.3771083
• Log P: 3.3797812
• 摩尔折射率: 138.6585 cm^3
• 极化性: 51.989014 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: 2.74
• LOG S: -6.92
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5