2-[(15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 214895
• 分子式: C31H27ClN4O4
• 平均质量: 555.02348
• 单一同位素质量: 554.17208304
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(Cl)ccc2)[nH]c2c1cccc2)c1c(C(=O)NCC2OCCC2)cccc1
• Canonical SMILES: Clc1cccc(c1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NCC1CCCO1
• InChI: InChI=1S/C31H27ClN4O4/c32-19-8-5-7-18(15-19)28-27-23(21-10-1-3-12-24(21)34-27)16-26-30(38)36(31(39)35(26)28)25-13-4-2-11-22(25)29(37)33-17-20-9-6-14-40-20/h1-5,7-8,10-13,15,20,26,28,34H,6,9,14,16-17H2,(H,33,37)/t20?,26-,28?/m0/s1
• InChIKey: IMSSEQZNSUPGIE-DAHSEUATSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(15S)-10-(3-chlorophenyl)-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]-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 2-[(15S)-10-(3-chlorophenyl)-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]-N-(oxolan-2-ylmethyl)benzamide

登记号

• PubChem SID: 164270805
• PubChem CID: 16405559

理论计算性质

• Acid pKa: 12.891275
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.531361
• LogD (pH = 7.4): 4.53136
• Log P: 4.5313616
• 摩尔折射率: 150.566 cm^3
• 极化性: 58.72783 Å^3
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 5
• 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