N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-(methylamino)-1,3-thiazole-4-carboxamide

• ChemBase编号: 386133
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: c1(nc(sc1)NC)C(=O)NCCC1(CC(OCC1)(C)C)c1ccccc1
• Canonical SMILES: CNc1scc(n1)C(=O)NCCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C20H27N3O2S/c1-19(2)14-20(10-12-25-19,15-7-5-4-6-8-15)9-11-22-17(24)16-13-26-18(21-3)23-16/h4-8,13H,9-12,14H2,1-3H3,(H,21,23)(H,22,24)
• InChIKey: DKUWWDGJMVDWQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-(methylamino)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-(methylamino)-1,3-thiazole-4-carboxamide
• 别名: N-[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]-2-(methylamino)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.693602
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1686301
• LogD (pH = 7.4): 3.1686378
• Log P: 3.168638
• 摩尔折射率: 106.1352 cm^3
• 极化性: 40.06072 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.56
• LOG S: -4.11
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6