N-ethyl-2,2-dimethyl-N-(1,3-thiazol-2-ylmethyl)oxan-4-amine

• ChemBase编号: 850035
• 分子式: C13H22N2OS
• 平均质量: 254.39158
• 单一同位素质量: 254.14528433
• SMILES: n1c(scc1)CN(C1CC(OCC1)(C)C)CC
• Canonical SMILES: CCN(C1CCOC(C1)(C)C)Cc1nccs1
• InChI: InChI=1S/C13H22N2OS/c1-4-15(10-12-14-6-8-17-12)11-5-7-16-13(2,3)9-11/h6,8,11H,4-5,7,9-10H2,1-3H3
• InChIKey: FMBNKPFSAPLCOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2,2-dimethyl-N-(1,3-thiazol-2-ylmethyl)oxan-4-amine
• IUPAC传统名: N-ethyl-2,2-dimethyl-N-(1,3-thiazol-2-ylmethyl)oxan-4-amine
• 别名: (2,2-dimethyltetrahydro-2H-pyran-4-yl)ethyl(1,3-thiazol-2-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.90898436
• LogD (pH = 7.4): 0.863554
• Log P: 1.6617476
• 摩尔折射率: 71.4172 cm^3
• 极化性: 28.00716 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -2.45
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4