N-(oxan-4-ylmethyl)-3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase编号: 225825
• 分子式: C23H27NO5
• 平均质量: 397.46418
• 单一同位素质量: 397.18892297
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCC1CCOCC1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)NCC1CCOCC1
• InChI: InChI=1S/C23H27NO5/c1-13-12-28-21-15(3)22-19(10-18(13)21)14(2)17(23(26)29-22)4-5-20(25)24-11-16-6-8-27-9-7-16/h10,12,16H,4-9,11H2,1-3H3,(H,24,25)
• InChIKey: NMTMIRPKFRWJPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxan-4-ylmethyl)-3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC传统名: N-(oxan-4-ylmethyl)-3-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

登记号

• PubChem SID: 164281735
• PubChem CID: 71753594

理论计算性质

• Acid pKa: 15.266941
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0716848
• LogD (pH = 7.4): 3.0716867
• Log P: 3.0716867
• 摩尔折射率: 109.991 cm^3
• 极化性: 43.190228 Å^3
• 极化表面积: 77.77 Å^2
• 可自由旋转的化学键: 5
• 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