(2S)-8-(3-ethoxy-4-propoxyphenyl)-2-methyl-4-(3-methylphenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

• ChemBase编号: 207927
• 分子式: C32H33N3O4
• 平均质量: 523.62212
• 单一同位素质量: 523.24710655
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2cc(ccc2)C)CC(c2c1[nH]c1c2cccc1)c1cc(c(cc1)OCCC)OCC)C
• Canonical SMILES: CCCOc1ccc(cc1OCC)C1CN2C(=O)N(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)c1cccc(c1)C
• InChI: InChI=1S/C32H33N3O4/c1-5-16-39-26-15-14-21(18-27(26)38-6-2)24-19-34-31(37)35(22-11-9-10-20(3)17-22)30(36)32(34,4)29-28(24)23-12-7-8-13-25(23)33-29/h7-15,17-18,24,33H,5-6,16,19H2,1-4H3/t24?,32-/m0/s1
• InChIKey: VVQQDGIWSLTNQZ-TWAVRPEISA-N

名称和登记号

名称

• IUPAC标准名: (2S)-8-(3-ethoxy-4-propoxyphenyl)-2-methyl-4-(3-methylphenyl)-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione
• IUPAC传统名: (2S)-8-(3-ethoxy-4-propoxyphenyl)-2-methyl-4-(3-methylphenyl)-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione

登记号

• PubChem SID: 164263837
• PubChem CID: 16401994

理论计算性质

• Acid pKa: 14.900756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.015931
• LogD (pH = 7.4): 6.015931
• Log P: 6.015931
• 摩尔折射率: 150.5173 cm^3
• 极化性: 59.03364 Å^3
• 极化表面积: 74.87 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