N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide

• ChemBase编号: 545401
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: C1(C(=O)N(Cc2cc3c(nsn3)cc2)C)C2(OC(=O)C1)CCCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCCC2)C(=O)N(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C18H21N3O3S/c1-21(11-12-5-6-14-15(9-12)20-25-19-14)17(23)13-10-16(22)24-18(13)7-3-2-4-8-18/h5-6,9,13H,2-4,7-8,10-11H2,1H3
• InChIKey: VORCISAWCQINEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 18.25682
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.759754
• LogD (pH = 7.4): 2.7597542
• Log P: 2.7597542
• 摩尔折射率: 94.0084 cm^3
• 极化性: 37.423016 Å^3
• 极化表面积: 72.39 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: 0
• Log P: 1.73
• LOG S: -3.3
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 3