(2S)-4-[(2-chloro-6-fluorophenyl)methyl]-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase编号: 213662
• 分子式: C32H31ClFN3O4
• 平均质量: 576.0576432
• 单一同位素质量: 575.19871239
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1c(F)cccc1Cl)c1cc(c(cc1)OCCC)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCOc1ccc(cc1OC)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C32H31ClFN3O4/c1-4-14-41-26-13-12-19(15-27(26)40-3)21-17-37-28(38)18-36(16-22-23(33)9-7-10-24(22)34)31(39)32(37,2)30-29(21)20-8-5-6-11-25(20)35-30/h5-13,15,21,35H,4,14,16-18H2,1-3H3/t21?,32-/m0/s1
• InChIKey: JHTZVQHNPIOIHK-SOFIOUBHSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-[(2-chloro-6-fluorophenyl)methyl]-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC传统名: (2S)-4-[(2-chloro-6-fluorophenyl)methyl]-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

登记号

• PubChem SID: 164269572
• PubChem CID: 16405166

理论计算性质

• Acid pKa: 14.90226
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.198617
• LogD (pH = 7.4): 5.198617
• Log P: 5.198617
• 摩尔折射率: 155.1446 cm^3
• 极化性: 60.64854 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