(3E)-3-(formamidoimino)-N-{4-methoxy-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}butanamide

• ChemBase编号: 189408
• 分子式: C18H17N3O4
• 平均质量: 339.34528
• 单一同位素质量: 339.12190604
• SMILES: c12c(c3c(o1)cccc3)cc(c(c2)NC(=O)C/C(=N/NC=O)/C)OC
• Canonical SMILES: O=CN/N=C(/CC(=O)Nc1cc2oc3c(c2cc1OC)cccc3)\C
• InChI: InChI=1S/C18H17N3O4/c1-11(21-19-10-22)7-18(23)20-14-9-16-13(8-17(14)24-2)12-5-3-4-6-15(12)25-16/h3-6,8-10H,7H2,1-2H3,(H,19,22)(H,20,23)/b21-11+
• InChIKey: HNUMONYVAKYFLS-SRZZPIQSSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-3-(formamidoimino)-N-{4-methoxy-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}butanamide
• IUPAC传统名: (3E)-3-(formamidoimino)-N-{4-methoxy-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}butanamide

登记号

• PubChem SID: 164245318
• PubChem CID: 9595085

理论计算性质

• Acid pKa: 11.627468
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8276305
• LogD (pH = 7.4): 1.8276294
• Log P: 1.8276536
• 摩尔折射率: 92.8807 cm^3
• 极化性: 37.074707 Å^3
• 极化表面积: 92.93 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

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds