3-{[(3-cyclohexyl-1,2-oxazol-5-yl)methyl](ethyl)amino}-1λ6-thiolane-1,1-dione

• ChemBase编号: 541577
• 分子式: C16H26N2O3S
• 平均质量: 326.45424
• 单一同位素质量: 326.1664137
• SMILES: S1(=O)(=O)CC(N(Cc2cc(no2)C2CCCCC2)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1onc(c1)C1CCCCC1
• InChI: InChI=1S/C16H26N2O3S/c1-2-18(14-8-9-22(19,20)12-14)11-15-10-16(17-21-15)13-6-4-3-5-7-13/h10,13-14H,2-9,11-12H2,1H3
• InChIKey: VNYJIUDDJOVCQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3-cyclohexyl-1,2-oxazol-5-yl)methyl](ethyl)amino}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{[(3-cyclohexyl-1,2-oxazol-5-yl)methyl](ethyl)amino}-1λ^6-thiolane-1,1-dione
• 别名: N-[(3-cyclohexyl-5-isoxazolyl)methyl]-N-ethyltetrahydro-3-thiophenamine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.93120396
• LogD (pH = 7.4): 1.5623943
• Log P: 1.5809531
• 摩尔折射率: 87.0135 cm^3
• 极化性: 34.433937 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.85
• LOG S: -2.15
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5