2-[(15S)-10-(2-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: 215467
• 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(C2c2c(C)cccc2)[nH]c2c1cccc2)c1c(C(=O)NCCN2CCOCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccccc1C)c1c(C2)c2ccccc2[nH]1)NCCN1CCOCC1
• InChI: InChI=1S/C33H33N5O4/c1-21-8-2-3-9-22(21)30-29-25(23-10-4-6-12-26(23)35-29)20-28-32(40)38(33(41)37(28)30)27-13-7-5-11-24(27)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: VYXXYRCQTBQDRW-MBCWZBCWSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(15S)-10-(2-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: 2-[(15S)-10-(2-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: 164271377
• PubChem CID: 16406049

理论计算性质

• Acid pKa: 12.892379
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.246794
• LogD (pH = 7.4): 3.807431
• Log P: 3.822293
• 摩尔折射率: 159.6413 cm^3
• 极化性: 61.99451 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