4-[(15S)-10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-[2-(morpholin-4-yl)ethyl]benzamide

• ChemBase编号: 215682
• 分子式: C33H33N5O5
• 平均质量: 579.64562
• 单一同位素质量: 579.24816918
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(OC)ccc2)[nH]c2c1cccc2)c1ccc(C(=O)NCCN2CCOCC2)cc1
• Canonical SMILES: COc1cccc(c1)C1N2C(=O)N(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)c1ccc(cc1)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C33H33N5O5/c1-42-24-6-4-5-22(19-24)30-29-26(25-7-2-3-8-27(25)35-29)20-28-32(40)37(33(41)38(28)30)23-11-9-21(10-12-23)31(39)34-13-14-36-15-17-43-18-16-36/h2-12,19,28,30,35H,13-18,20H2,1H3,(H,34,39)/t28-,30?/m0/s1
• InChIKey: OSUNTCZVGXXOHW-MBCWZBCWSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(15S)-10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-[2-(morpholin-4-yl)ethyl]benzamide
• IUPAC传统名: 4-[(15S)-10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-[2-(morpholin-4-yl)ethyl]benzamide

登记号

• PubChem SID: 164271592
• PubChem CID: 16406247

理论计算性质

• Acid pKa: 12.915928
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.527672
• LogD (pH = 7.4): 3.1340156
• Log P: 3.1512005
• 摩尔折射率: 161.0633 cm^3
• 极化性: 62.74505 Å^3
• 极化表面积: 107.21 Å^2
• 可自由旋转的化学键: 7
• 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