5-tert-butyl-4-{[(1,1-dioxo-1λ6-thiolan-3-yl)(ethyl)amino]methyl}furan-2-carboxamide

• ChemBase编号: 498656
• 分子式: C16H26N2O4S
• 平均质量: 342.45364
• 单一同位素质量: 342.16132832
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)CN(C1CS(=O)(=O)CC1)CC
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1cc(oc1C(C)(C)C)C(=O)N
• InChI: InChI=1S/C16H26N2O4S/c1-5-18(12-6-7-23(20,21)10-12)9-11-8-13(15(17)19)22-14(11)16(2,3)4/h8,12H,5-7,9-10H2,1-4H3,(H2,17,19)
• InChIKey: AMLDXUVFCVZYHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-4-{[(1,1-dioxo-1λ^6-thiolan-3-yl)(ethyl)amino]methyl}furan-2-carboxamide
• IUPAC传统名: 5-tert-butyl-4-{[(1,1-dioxo-1λ^6-thiolan-3-yl)(ethyl)amino]methyl}furan-2-carboxamide
• 别名: 5-tert-butyl-4-{[(1,1-dioxidotetrahydro-3-thienyl)(ethyl)amino]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.728109
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23785344
• LogD (pH = 7.4): 0.40806442
• Log P: 0.4274785
• 摩尔折射率: 89.913 cm^3
• 极化性: 35.22982 Å^3
• 极化表面积: 93.61 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: 5
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.41
• 极化表面积: 93.61 Å^2
• 可自由旋转的化学键: 6