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

• ChemBase编号: 209542
• 分子式: C31H30ClN3O4
• 平均质量: 544.0406
• 单一同位素质量: 543.19248414
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2cc(Cl)ccc2)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)Cl
• InChI: InChI=1S/C31H30ClN3O4/c1-4-15-39-25-14-13-19(16-26(25)38-5-2)23-18-34-30(37)35(21-10-8-9-20(32)17-21)29(36)31(34,3)28-27(23)22-11-6-7-12-24(22)33-28/h6-14,16-17,23,33H,4-5,15,18H2,1-3H3/t23?,31-/m0/s1
• InChIKey: QHWMNAUREYLYSA-HPTWYVLESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-(3-chlorophenyl)-8-(3-ethoxy-4-propoxyphenyl)-2-methyl-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)-4-(3-chlorophenyl)-8-(3-ethoxy-4-propoxyphenyl)-2-methyl-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: 164265452
• PubChem CID: 16402832

理论计算性质

• Acid pKa: 14.900756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.1065545
• LogD (pH = 7.4): 6.106554
• Log P: 6.1065545
• 摩尔折射率: 150.2809 cm^3
• 极化性: 59.12224 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

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds