N-(1,1-dioxo-1λ6-thiolan-3-yl)-5-ethyl-N-(prop-2-en-1-yl)-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 782557
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: S1(=O)(=O)CC(N(C(=O)c2oc(c(c2)CN2CCCC2)CC)CC=C)CC1
• Canonical SMILES: C=CCN(C(=O)c1cc(c(o1)CC)CN1CCCC1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C19H28N2O4S/c1-3-8-21(16-7-11-26(23,24)14-16)19(22)18-12-15(17(4-2)25-18)13-20-9-5-6-10-20/h3,12,16H,1,4-11,13-14H2,2H3
• InChIKey: FRDIBXWYWYKBSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-5-ethyl-N-(prop-2-en-1-yl)-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-5-ethyl-N-(prop-2-en-1-yl)-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: N-allyl-N-(1,1-dioxidotetrahydro-3-thienyl)-5-ethyl-4-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.34437284
• LogD (pH = 7.4): 0.82723844
• Log P: 0.91209626
• 摩尔折射率: 102.7918 cm^3
• 极化性: 39.767258 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.88
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7