2-[(15S)-12,14-dioxo-10-[4-(propan-2-yl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(prop-2-en-1-yl)benzamide

• ChemBase编号: 213145
• 分子式: C32H30N4O3
• 平均质量: 518.6056
• 单一同位素质量: 518.23179084
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2)c1c(C(=O)NCC=C)cccc1
• Canonical SMILES: C=CCNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)C(C)C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C32H30N4O3/c1-4-17-33-30(37)23-10-6-8-12-26(23)36-31(38)27-18-24-22-9-5-7-11-25(22)34-28(24)29(35(27)32(36)39)21-15-13-20(14-16-21)19(2)3/h4-16,19,27,29,34H,1,17-18H2,2-3H3,(H,33,37)/t27-,29?/m0/s1
• InChIKey: PDWOXRMQCPCZML-BVOOQYFDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(15S)-12,14-dioxo-10-[4-(propan-2-yl)phenyl]-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-(prop-2-en-1-yl)benzamide
• IUPAC传统名: 2-[(15S)-10-(4-isopropylphenyl)-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-(prop-2-en-1-yl)benzamide

登记号

• PubChem SID: 164269055
• PubChem CID: 16404882

理论计算性质

• Acid pKa: 12.893875
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.484987
• LogD (pH = 7.4): 5.4849854
• Log P: 5.484987
• 摩尔折射率: 150.86 cm^3
• 极化性: 58.432114 Å^3
• 极化表面积: 85.51 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