N-[3-(1,3-benzothiazol-2-yl)propyl]-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

• ChemBase编号: 503629
• 分子式: C18H20N2O3S
• 平均质量: 344.428
• 单一同位素质量: 344.11946351
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)NCCCc1nc2c(s1)cccc2
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)NCCCc1nc2c(s1)cccc2
• InChI: InChI=1S/C18H20N2O3S/c1-18(2)11-12(21)10-14(23-18)17(22)19-9-5-8-16-20-13-6-3-4-7-15(13)24-16/h3-4,6-7,10H,5,8-9,11H2,1-2H3,(H,19,22)
• InChIKey: ABXYAECGQYSDCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1,3-benzothiazol-2-yl)propyl]-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide
• IUPAC传统名: N-[3-(1,3-benzothiazol-2-yl)propyl]-6,6-dimethyl-4-oxo-5H-pyran-2-carboxamide
• 别名: N-[3-(1,3-benzothiazol-2-yl)propyl]-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.693338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3985415
• LogD (pH = 7.4): 2.3986459
• Log P: 2.3986473
• 摩尔折射率: 93.2576 cm^3
• 极化性: 36.883842 Å^3
• 极化表面积: 68.29 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: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.6
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 5