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

• ChemBase编号: 197281
• 分子式: C20H21NO6S
• 平均质量: 403.44884
• 单一同位素质量: 403.1089584
• SMILES: S1(=O)(=O)CC(NC(=O)CCc2c(c3c(oc2=O)cc2c(c3)c(co2)C)C)CC1
• Canonical SMILES: O=C(NC1CCS(=O)(=O)C1)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C20H21NO6S/c1-11-9-26-17-8-18-16(7-15(11)17)12(2)14(20(23)27-18)3-4-19(22)21-13-5-6-28(24,25)10-13/h7-9,13H,3-6,10H2,1-2H3,(H,21,22)
• InChIKey: YDPSBVMBGBNWIO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253191
• PubChem CID: 3772040

理论计算性质

• Acid pKa: 14.651264
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.91656077
• LogD (pH = 7.4): 0.9165621
• Log P: 0.91656214
• 摩尔折射率: 102.2073 cm^3
• 极化性: 41.25821 Å^3
• 极化表面积: 102.68 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