N-cyclopropyl-2-{7-methyl-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: 214264
• 分子式: C21H21NO4
• 平均质量: 351.39574
• 单一同位素质量: 351.14705816
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)NC1CC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)NC1CC1
• InChI: InChI=1S/C21H21NO4/c1-11-14-8-16-13-4-2-3-5-17(13)25-19(16)10-18(14)26-21(24)15(11)9-20(23)22-12-6-7-12/h8,10,12H,2-7,9H2,1H3,(H,22,23)
• InChIKey: OMZCGBJEDARHBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{7-methyl-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-{7-methyl-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: 164270174
• PubChem CID: 4869747

理论计算性质

• Acid pKa: 14.566574
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.860401
• LogD (pH = 7.4): 2.860401
• Log P: 2.860401
• 摩尔折射率: 96.739 cm^3
• 极化性: 38.080624 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