N-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

• ChemBase编号: 202155
• 分子式: C32H33N5O5
• 平均质量: 567.63492
• 单一同位素质量: 567.24816918
• SMILES: c12c(c(=O)n3c(n2)c(ccc3)C)cc(c(=N)n1CCc1ccc(cc1)OC)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1)CCn1c(=N)c(cc2c1nc1c(C)cccn1c2=O)C(=O)NCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C32H33N5O5/c1-20-6-5-16-37-29(20)35-30-25(32(37)39)19-24(28(33)36(30)17-14-21-7-10-23(40-2)11-8-21)31(38)34-15-13-22-9-12-26(41-3)27(18-22)42-4/h5-12,16,18-19,33H,13-15,17H2,1-4H3,(H,34,38)
• InChIKey: FNPLONDWPBNJSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.0^3,^8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.0^3,^8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

登记号

• PubChem SID: 164258065
• PubChem CID: 3598450

理论计算性质

• Acid pKa: 15.118154
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 3.3523803
• LogD (pH = 7.4): 3.3794913
• Log P: 3.3798482
• 摩尔折射率: 182.0248 cm^3
• 极化性: 60.569252 Å^3
• 极化表面积: 116.55 Å^2
• 可自由旋转的化学键: 10
• 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