N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-methyl-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase编号: 219306
• 分子式: C22H25NO6S
• 平均质量: 431.502
• 单一同位素质量: 431.14025853
• SMILES: S1(=O)(=O)CC(N(C(=O)CCc2c(c3c(oc2=O)cc2c(c(c(o2)C)C)c3)C)C)CC1
• Canonical SMILES: O=C(N(C1CCS(=O)(=O)C1)C)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C22H25NO6S/c1-12-14(3)28-19-10-20-18(9-17(12)19)13(2)16(22(25)29-20)5-6-21(24)23(4)15-7-8-30(26,27)11-15/h9-10,15H,5-8,11H2,1-4H3
• InChIKey: YUHORECCVPTWGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-methyl-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-methyl-3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

登记号

• PubChem SID: 164275216
• PubChem CID: 16409216

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3397974
• LogD (pH = 7.4): 1.3397995
• Log P: 1.3397995
• 摩尔折射率: 112.2537 cm^3
• 极化性: 44.852734 Å^3
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds