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

• ChemBase编号: 328316
• 分子式: C22H25N3O4S
• 平均质量: 427.5166
• 单一同位素质量: 427.1565773
• SMILES: N1(C(=O)c2ccc(C(=O)OC)cc2)Cc2c(c(CNC(=O)CSC)c(nc2)C)CC1
• Canonical SMILES: CSCC(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C22H25N3O4S/c1-14-19(11-24-20(26)13-30-3)18-8-9-25(12-17(18)10-23-14)21(27)15-4-6-16(7-5-15)22(28)29-2/h4-7,10H,8-9,11-13H2,1-3H3,(H,24,26)
• InChIKey: NVEYJUSZMYPMMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.7753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3401513
• LogD (pH = 7.4): 1.508291
• Log P: 1.5109643
• 摩尔折射率: 117.7093 cm^3
• 极化性: 44.488846 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: 1.53
• LOG S: -4.97
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5