N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-(3-methylbenzamido)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 334155
• 分子式: C25H25N3O4S
• 平均质量: 463.5487
• 单一同位素质量: 463.1565773
• SMILES: c12c(nc(s1)NC(=O)c1cc(ccc1)C)CC(C(=O)N[C@@H](c1ccc(cc1)OC)C)CC2=O
• Canonical SMILES: COc1ccc(cc1)[C@H](NC(=O)C1CC(=O)c2c(C1)nc(s2)NC(=O)c1cccc(c1)C)C
• InChI: InChI=1S/C25H25N3O4S/c1-14-5-4-6-17(11-14)23(30)28-25-27-20-12-18(13-21(29)22(20)33-25)24(31)26-15(2)16-7-9-19(32-3)10-8-16/h4-11,15,18H,12-13H2,1-3H3,(H,26,31)(H,27,28,30)/t15-,18?/m1/s1
• InChIKey: CKXKYXVDIZENBH-NNJIEVJOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-(3-methylbenzamido)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-(3-methylbenzamido)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• 别名: N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-[(3-methylbenzoyl)amino]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.083932
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8586838
• LogD (pH = 7.4): 3.8586752
• Log P: 3.8586838
• 摩尔折射率: 127.3968 cm^3
• 极化性: 48.062344 Å^3
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.54
• LOG S: -5.7
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 5