4-[(15S)-10-(4-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-[3-(propan-2-yloxy)propyl]benzamide

• ChemBase编号: 214909
• 分子式: C33H34N4O5
• 平均质量: 566.64686
• 单一同位素质量: 566.25292021
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)OC)[nH]c2c1cccc2)c1ccc(C(=O)NCCCOC(C)C)cc1
• Canonical SMILES: COc1ccc(cc1)C1N2C(=O)N(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)c1ccc(cc1)C(=O)NCCCOC(C)C
• InChI: InChI=1S/C33H34N4O5/c1-20(2)42-18-6-17-34-31(38)22-9-13-23(14-10-22)36-32(39)28-19-26-25-7-4-5-8-27(25)35-29(26)30(37(28)33(36)40)21-11-15-24(41-3)16-12-21/h4-5,7-16,20,28,30,35H,6,17-19H2,1-3H3,(H,34,38)/t28-,30?/m0/s1
• InChIKey: HJYAUMWUGKUAMR-MBCWZBCWSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(15S)-10-(4-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-[3-(propan-2-yloxy)propyl]benzamide
• IUPAC传统名: N-(3-isopropoxypropyl)-4-[(15S)-10-(4-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]benzamide

登记号

• PubChem SID: 164270819
• PubChem CID: 16405572

理论计算性质

• Acid pKa: 12.916291
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.137423
• LogD (pH = 7.4): 4.137422
• Log P: 4.1374235
• 摩尔折射率: 159.046 cm^3
• 极化性: 61.945606 Å^3
• 极化表面积: 103.97 Å^2
• 可自由旋转的化学键: 9
• 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