4-[(15S)-10-(4-methylphenyl)-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: 214810
• 分子式: C33H33N5O4
• 平均质量: 563.64622
• 单一同位素质量: 563.25325456
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1ccc(C(=O)NCCN2CCOCC2)cc1
• Canonical SMILES: Cc1ccc(cc1)C1N2C(=O)N(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)c1ccc(cc1)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C33H33N5O4/c1-21-6-8-22(9-7-21)30-29-26(25-4-2-3-5-27(25)35-29)20-28-32(40)37(33(41)38(28)30)24-12-10-23(11-13-24)31(39)34-14-15-36-16-18-42-19-17-36/h2-13,28,30,35H,14-20H2,1H3,(H,34,39)/t28-,30?/m0/s1
• InChIKey: CZZADGMHIWBXEN-MBCWZBCWSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(15S)-10-(4-methylphenyl)-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-(4-methylphenyl)-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: 164270720
• PubChem CID: 16405486

理论计算性质

• Acid pKa: 12.9159355
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1987648
• LogD (pH = 7.4): 3.8051083
• Log P: 3.822293
• 摩尔折射率: 159.6413 cm^3
• 极化性: 61.991875 Å^3
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 6
• 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