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

• ChemBase编号: 196350
• 分子式: C28H26N4O2
• 平均质量: 450.53164
• 单一同位素质量: 450.20557609
• SMILES: N1(C(=O)[C@@H]2N(C1c1ccc(cc1)C)Cc1c(C2)c2c([nH]1)cccc2)/N=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=N/N1C(c2ccc(cc2)C)N2[C@@H](C1=O)Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C28H26N4O2/c1-18-7-11-20(12-8-18)27-31-17-25-23(22-5-3-4-6-24(22)30-25)15-26(31)28(33)32(27)29-16-19-9-13-21(34-2)14-10-19/h3-14,16,26-27,30H,15,17H2,1-2H3/b29-16+/t26-,27?/m1/s1
• InChIKey: RPWXJMZIBGOAJD-WKPZGNMWSA-N

名称和登记号

名称

• IUPAC标准名: (15R)-13-[(E)-[(4-methoxyphenyl)methylidene]amino]-12-(4-methylphenyl)-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)-[(4-methoxyphenyl)methylidene]amino]-12-(4-methylphenyl)-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: 164252260
• PubChem CID: 16398763

理论计算性质

• Acid pKa: 15.3673315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.4536924
• LogD (pH = 7.4): 5.453791
• Log P: 5.453792
• 摩尔折射率: 133.4078 cm^3
• 极化性: 52.071365 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds