N-[7-oxo-5-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]cyclobutanecarboxamide

• ChemBase编号: 485551
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: c12c(nc(s1)NC(=O)C1CCC1)CC(C(=O)N1CCCC1)CC2=O
• Canonical SMILES: O=C(C1CCC1)Nc1sc2c(n1)CC(CC2=O)C(=O)N1CCCC1
• InChI: InChI=1S/C17H21N3O3S/c21-13-9-11(16(23)20-6-1-2-7-20)8-12-14(13)24-17(18-12)19-15(22)10-4-3-5-10/h10-11H,1-9H2,(H,18,19,22)
• InChIKey: OFFXNHBOYOXRHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[7-oxo-5-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]cyclobutanecarboxamide
• IUPAC传统名: N-[7-oxo-5-(pyrrolidine-1-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]cyclobutanecarboxamide
• 别名: N-[7-oxo-5-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 10.637626
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3615464
• LogD (pH = 7.4): 1.3613108
• Log P: 1.3615496
• 摩尔折射率: 90.6284 cm^3
• 极化性: 34.279873 Å^3
• 极化表面积: 79.37 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: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -3.39
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 3