N-(3-butoxypropyl)-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]benzamide

• ChemBase编号: 209393
• 分子式: C36H40N4O4
• 平均质量: 592.7272
• 单一同位素质量: 592.30495578
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2)c1c(C(=O)NCCCOCCCC)cccc1
• Canonical SMILES: CCCCOCCCNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)C(C)C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C36H40N4O4/c1-4-5-20-44-21-10-19-37-34(41)27-12-7-9-14-30(27)40-35(42)31-22-28-26-11-6-8-13-29(26)38-32(28)33(39(31)36(40)43)25-17-15-24(16-18-25)23(2)3/h6-9,11-18,23,31,33,38H,4-5,10,19-22H2,1-3H3,(H,37,41)/t31-,33?/m0/s1
• InChIKey: FUYPFDQFEVTZDC-MOJIJOCKSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-butoxypropyl)-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]benzamide
• IUPAC传统名: N-(3-butoxypropyl)-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]benzamide

登记号

• PubChem SID: 164265303
• PubChem CID: 16402755

理论计算性质

• Acid pKa: 12.893433
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 6.09062
• LogD (pH = 7.4): 6.0906186
• Log P: 6.09062
• 摩尔折射率: 171.4798 cm^3
• 极化性: 66.72606 Å^3
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 11
• 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