N-cyclopropyl-2-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamide

• ChemBase编号: 214461
• 分子式: C22H23NO4
• 平均质量: 365.42232
• 单一同位素质量: 365.16270822
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NC1CC1)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2)NC1CC1
• InChI: InChI=1S/C22H23NO4/c1-11-15-9-17-14-5-3-4-6-18(14)26-21(17)12(2)20(15)27-22(25)16(11)10-19(24)23-13-7-8-13/h9,13H,3-8,10H2,1-2H3,(H,23,24)
• InChIKey: BPEPOSALOMOUFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamide
• IUPAC传统名: N-cyclopropyl-2-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamide

登记号

• PubChem SID: 164270371
• PubChem CID: 4967644

理论计算性质

• Acid pKa: 14.612861
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3738222
• LogD (pH = 7.4): 3.3738222
• Log P: 3.3738222
• 摩尔折射率: 101.7802 cm^3
• 极化性: 39.846027 Å^3
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 3
• 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