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

• ChemBase编号: 212355
• 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)OC)[nH]c2c1cccc2)c1ccc(C(=O)NC2CCCC2)cc1
• Canonical SMILES: COc1ccc(cc1)C1N2C(=O)N(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)c1ccc(cc1)C(=O)NC1CCCC1
• InChI: InChI=1S/C32H30N4O4/c1-40-23-16-12-19(13-17-23)29-28-25(24-8-4-5-9-26(24)34-28)18-27-31(38)35(32(39)36(27)29)22-14-10-20(11-15-22)30(37)33-21-6-2-3-7-21/h4-5,8-17,21,27,29,34H,2-3,6-7,18H2,1H3,(H,33,37)/t27-,29?/m0/s1
• InChIKey: PFJBLGVWYFHDDE-BVOOQYFDSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-[(15S)-10-(4-methoxyphenyl)-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]benzamide
• IUPAC传统名: N-cyclopentyl-4-[(15S)-10-(4-methoxyphenyl)-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]benzamide

登记号

• PubChem SID: 164268265
• PubChem CID: 16404411

理论计算性质

• Acid pKa: 12.918118
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.705757
• LogD (pH = 7.4): 4.705757
• Log P: 4.705758
• 摩尔折射率: 150.3829 cm^3
• 极化性: 58.68351 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