2,3-dimethyl-N-[5-(4-methyl-1,4-diazepane-1-carbonyl)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

• ChemBase编号: 422491
• 分子式: C23H28N4O3S
• 平均质量: 440.55842
• 单一同位素质量: 440.18821178
• SMILES: c12c(nc(NC(=O)c3c(c(ccc3)C)C)s1)CC(C(=O)N1CCN(CCC1)C)CC2=O
• Canonical SMILES: CN1CCCN(CC1)C(=O)C1CC(=O)c2c(C1)nc(s2)NC(=O)c1cccc(c1C)C
• InChI: InChI=1S/C23H28N4O3S/c1-14-6-4-7-17(15(14)2)21(29)25-23-24-18-12-16(13-19(28)20(18)31-23)22(30)27-9-5-8-26(3)10-11-27/h4,6-7,16H,5,8-13H2,1-3H3,(H,24,25,29)
• InChIKey: SVCMWQNBVZTMQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-[5-(4-methyl-1,4-diazepane-1-carbonyl)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
• IUPAC传统名: 2,3-dimethyl-N-[5-(4-methyl-1,4-diazepane-1-carbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]benzamide
• 别名: 2,3-dimethyl-N-{5-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl}benzamide

理论计算性质

JChem

• Acid pKa: 12.168316
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7722625
• LogD (pH = 7.4): 2.2883005
• Log P: 2.5194838
• 摩尔折射率: 122.7556 cm^3
• 极化性: 45.88761 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.38
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 3