2-(3-methoxybenzamido)-7-oxo-N-[(3S)-2-oxoazepan-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 851244
• 分子式: C22H24N4O5S
• 平均质量: 456.51476
• 单一同位素质量: 456.14674089
• SMILES: c12c(nc(s1)NC(=O)c1cc(OC)ccc1)CC(C(=O)N[C@@H]1C(=O)NCCCC1)CC2=O
• Canonical SMILES: COc1cccc(c1)C(=O)Nc1sc2c(n1)CC(CC2=O)C(=O)N[C@H]1CCCCNC1=O
• InChI: InChI=1S/C22H24N4O5S/c1-31-14-6-4-5-12(9-14)19(28)26-22-25-16-10-13(11-17(27)18(16)32-22)20(29)24-15-7-2-3-8-23-21(15)30/h4-6,9,13,15H,2-3,7-8,10-11H2,1H3,(H,23,30)(H,24,29)(H,25,26,28)/t13?,15-/m0/s1
• InChIKey: FTTXLGKQIZHPTO-WUJWULDRSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxybenzamido)-7-oxo-N-[(3S)-2-oxoazepan-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: 2-(3-methoxybenzamido)-7-oxo-N-[(3S)-2-oxoazepan-3-yl]-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• 别名: 2-[(3-methoxybenzoyl)amino]-7-oxo-N-[(3S)-2-oxo-3-azepanyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.212411
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.1612527
• LogD (pH = 7.4): 1.1611918
• Log P: 1.1612536
• 摩尔折射率: 118.015 cm^3
• 极化性: 44.65482 Å^3
• 极化表面积: 126.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.48
• LOG S: -2.77
• 极化表面积: 126.49 Å^2
• 可自由旋转的化学键: 4