ethyl 5-{[(7-oxo-2-propanamido-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)formamido]methyl}furan-2-carboxylate

• ChemBase编号: 495105
• 分子式: C19H21N3O6S
• 平均质量: 419.45154
• 单一同位素质量: 419.11510641
• SMILES: c12c(nc(s1)NC(=O)CC)CC(C(=O)NCc1oc(C(=O)OCC)cc1)CC2=O
• Canonical SMILES: CCOC(=O)c1ccc(o1)CNC(=O)C1CC(=O)c2c(C1)nc(s2)NC(=O)CC
• InChI: InChI=1S/C19H21N3O6S/c1-3-15(24)22-19-21-12-7-10(8-13(23)16(12)29-19)17(25)20-9-11-5-6-14(28-11)18(26)27-4-2/h5-6,10H,3-4,7-9H2,1-2H3,(H,20,25)(H,21,22,24)
• InChIKey: ULVUMEKQRAUGFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[(7-oxo-2-propanamido-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)formamido]methyl}furan-2-carboxylate
• IUPAC传统名: ethyl 5-{[(7-oxo-2-propanamido-5,6-dihydro-4H-1,3-benzothiazol-5-yl)formamido]methyl}furan-2-carboxylate
• 别名: ethyl 5-[({[7-oxo-2-(propionylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl]carbonyl}amino)methyl]-2-furoate

理论计算性质

JChem

• Acid pKa: 10.672
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.27325
• LogD (pH = 7.4): 1.2730324
• Log P: 1.2732528
• 摩尔折射率: 104.4723 cm^3
• 极化性: 39.3772 Å^3
• 极化表面积: 127.6 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: 7
• 质子供体: 2
• Log P: 1.52
• LOG S: -4.53
• 极化表面积: 127.6 Å^2
• 可自由旋转的化学键: 5