2-[(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-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 213004
• 分子式: C32H30N4O4
• 平均质量: 534.605
• 单一同位素质量: 534.22670546
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1c(C(=O)NCC2OCCC2)cccc1
• Canonical SMILES: Cc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NCC1CCCO1
• InChI: InChI=1S/C32H30N4O4/c1-19-12-14-20(15-13-19)29-28-24(22-8-2-4-10-25(22)34-28)17-27-31(38)36(32(39)35(27)29)26-11-5-3-9-23(26)30(37)33-18-21-7-6-16-40-21/h2-5,8-15,21,27,29,34H,6-7,16-18H2,1H3,(H,33,37)/t21?,27-,29?/m0/s1
• InChIKey: ABJXLPSZCPAVNW-SRBKWPPBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(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-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 2-[(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-(oxolan-2-ylmethyl)benzamide

登记号

• PubChem SID: 164268914
• PubChem CID: 16404796

理论计算性质

• Acid pKa: 12.891279
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.440738
• LogD (pH = 7.4): 4.440737
• Log P: 4.440738
• 摩尔折射率: 150.8024 cm^3
• 极化性: 58.625244 Å^3
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 5
• 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