N-[2-(3-chlorophenyl)ethyl]-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide

• ChemBase编号: 202658
• 分子式: C29H25ClN4O3
• 平均质量: 512.9868
• 单一同位素质量: 512.16151836
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)c1c(C(=O)NCCc2cc(Cl)ccc2)cccc1
• Canonical SMILES: Clc1cccc(c1)CCNC(=O)c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C29H25ClN4O3/c1-29-25-21(20-9-2-4-11-23(20)32-25)14-16-33(29)28(37)34(27(29)36)24-12-5-3-10-22(24)26(35)31-15-13-18-7-6-8-19(30)17-18/h2-12,17,32H,13-16H2,1H3,(H,31,35)/t29-/m0/s1
• InChIKey: SSZKOQQDNGKYIZ-LJAQVGFWSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-chlorophenyl)ethyl]-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide
• IUPAC传统名: N-[2-(3-chlorophenyl)ethyl]-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide

登记号

• PubChem SID: 164258568
• PubChem CID: 6570638

理论计算性质

• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false
• Acid pKa: 14.056991
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.774432
• LogD (pH = 7.4): 4.774432
• Log P: 4.774432
• 摩尔折射率: 142.1094 cm^3
• 极化性: 55.077297 Å^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds