N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-3-methyl-4-(morpholin-4-yl)benzamide

• ChemBase编号: 678363
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S1(=O)(=O)CC(N(C(=O)c2cc(c(N3CCOCC3)cc2)C)CC)CC1
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)C)N1CCOCC1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C18H26N2O4S/c1-3-20(16-6-11-25(22,23)13-16)18(21)15-4-5-17(14(2)12-15)19-7-9-24-10-8-19/h4-5,12,16H,3,6-11,13H2,1-2H3
• InChIKey: KHLBYGCAXRSDJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-3-methyl-4-(morpholin-4-yl)benzamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-3-methyl-4-(morpholin-4-yl)benzamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-3-methyl-4-(4-morpholinyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.81109244
• LogD (pH = 7.4): 0.8110946
• Log P: 0.8110946
• 摩尔折射率: 98.7737 cm^3
• 极化性: 37.926632 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: -0.24
• LOG S: -2.98
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4