(15R)-13-[(E)-[(2,4-dimethoxyphenyl)methylidene]amino]-12-(3-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one

• ChemBase编号: 199928
• 分子式: C29H28N4O4
• 平均质量: 496.55702
• 单一同位素质量: 496.2110554
• SMILES: N1(C(=O)[C@@H]2N(C1c1cc(OC)ccc1)Cc1c(C2)c2c([nH]1)cccc2)/N=C/c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cccc(c1)C1N(/N=C/c2ccc(cc2OC)OC)C(=O)[C@@H]2N1Cc1[nH]c3c(c1C2)cccc3
• InChI: InChI=1S/C29H28N4O4/c1-35-20-8-6-7-18(13-20)28-32-17-25-23(22-9-4-5-10-24(22)31-25)15-26(32)29(34)33(28)30-16-19-11-12-21(36-2)14-27(19)37-3/h4-14,16,26,28,31H,15,17H2,1-3H3/b30-16+/t26-,28?/m1/s1
• InChIKey: OCELTHNDNKWIEE-OCIZGGMYSA-N

名称和登记号

名称

• IUPAC标准名: (15R)-13-[(E)-[(2,4-dimethoxyphenyl)methylidene]amino]-12-(3-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-14-one
• IUPAC传统名: (15R)-13-[(E)-[(2,4-dimethoxyphenyl)methylidene]amino]-12-(3-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-14-one

登记号

• PubChem SID: 164255838
• PubChem CID: 16399512

理论计算性质

• Acid pKa: 15.367331
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.6250052
• LogD (pH = 7.4): 4.625028
• Log P: 4.625028
• 摩尔折射率: 141.293 cm^3
• 极化性: 55.3089 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 6
• 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