N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 421589
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C17H26N2O3S/c1-11(2)16-18-12(3)14(23-16)15(20)19-13-4-7-22-17(10-13)5-8-21-9-6-17/h11,13H,4-10H2,1-3H3,(H,19,20)
• InChIKey: UOGPXXXMOZTQNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.984294
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1828347
• LogD (pH = 7.4): 1.1828915
• Log P: 1.1828923
• 摩尔折射率: 90.0998 cm^3
• 极化性: 34.71111 Å^3
• 极化表面积: 60.45 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: 1.59
• LOG S: -4.41
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 3