N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-methyl-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 352090
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: n1c(sc2c1cc(C(=O)NC1CC3(OCC1)CCOCC3)cc2)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)C(=O)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C18H22N2O3S/c1-12-19-15-10-13(2-3-16(15)24-12)17(21)20-14-4-7-23-18(11-14)5-8-22-9-6-18/h2-3,10,14H,4-9,11H2,1H3,(H,20,21)
• InChIKey: PGZVHVCUALZZAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-methyl-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-methyl-1,3-benzothiazole-5-carboxamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-2-methyl-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.724969
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.156815
• LogD (pH = 7.4): 1.1569915
• Log P: 1.1569937
• 摩尔折射率: 92.3851 cm^3
• 极化性: 36.724583 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -4.23
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 2