N-[(8E)-14,15-dimethyl-9,13-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaen-8-ylidene]hydroxylamine

• ChemBase编号: 219344
• 分子式: C17H13NO3
• 平均质量: 279.29002
• 单一同位素质量: 279.08954328
• SMILES: c\1(=N\O)/oc2c(c3c1cccc3)cc1c(oc(c1C)C)c2
• Canonical SMILES: O/N=c\1/oc2cc3oc(c(c3cc2c2c1cccc2)C)C
• InChI: InChI=1S/C17H13NO3/c1-9-10(2)20-15-8-16-14(7-13(9)15)11-5-3-4-6-12(11)17(18-19)21-16/h3-8,19H,1-2H3/b18-17+
• InChIKey: JVOCOKMOLIASHK-ISLYRVAYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8E)-14,15-dimethyl-9,13-dioxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(10),2,4,6,11,14,16-heptaen-8-ylidene]hydroxylamine
• IUPAC传统名: N-[(8E)-14,15-dimethyl-9,13-dioxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(10),2,4,6,11,14,16-heptaen-8-ylidene]hydroxylamine

登记号

• PubChem SID: 164275254
• PubChem CID: 16409251

理论计算性质

• Acid pKa: 7.3162613
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9836943
• LogD (pH = 7.4): 3.6475403
• Log P: 3.9902468
• 摩尔折射率: 79.7928 cm^3
• 极化性: 32.39955 Å^3
• 极化表面积: 54.96 Å^2
• 可自由旋转的化学键: 0
• 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