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-(2-methoxyethyl)benzamide

• ChemBase编号: 209935
• 分子式: C32H32N4O4
• 平均质量: 536.62088
• 单一同位素质量: 536.24235552
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2)c1c(C(=O)NCCOC)cccc1
• Canonical SMILES: COCCNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)C(C)C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C32H32N4O4/c1-19(2)20-12-14-21(15-13-20)29-28-24(22-8-4-6-10-25(22)34-28)18-27-31(38)36(32(39)35(27)29)26-11-7-5-9-23(26)30(37)33-16-17-40-3/h4-15,19,27,29,34H,16-18H2,1-3H3,(H,33,37)/t27-,29?/m0/s1
• InChIKey: FGMYPDMSRDZODF-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-(2-methoxyethyl)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-(2-methoxyethyl)benzamide

登记号

• PubChem SID: 164265845
• PubChem CID: 16403032

理论计算性质

• Acid pKa: 12.891538
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.7067614
• LogD (pH = 7.4): 4.70676
• Log P: 4.7067614
• 摩尔折射率: 152.7408 cm^3
• 极化性: 59.353546 Å^3
• 极化表面积: 94.74 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