N-(2H-1,3-benzodioxol-5-ylmethyl)-7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-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: 200766
• 分子式: C31H29N5O6
• 平均质量: 567.59186
• 单一同位素质量: 567.21178367
• SMILES: c12c(c(=O)n3c(n2)c(ccc3)C)cc(c(=N)n1CCc1cc(c(cc1)OC)OC)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc(ccc1OC)CCn1c(=N)c(cc2c1nc1c(C)cccn1c2=O)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H29N5O6/c1-18-5-4-11-36-28(18)34-29-22(31(36)38)15-21(30(37)33-16-20-7-9-24-26(14-20)42-17-41-24)27(32)35(29)12-10-19-6-8-23(39-2)25(13-19)40-3/h4-9,11,13-15,32H,10,12,16-17H2,1-3H3,(H,33,37)
• InChIKey: ZKLLELMIWBVXCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-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-(2H-1,3-benzodioxol-5-ylmethyl)-7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-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: 164256676
• PubChem CID: 3729221

理论计算性质

• Acid pKa: 14.656139
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): 2.8449764
• LogD (pH = 7.4): 2.8717396
• Log P: 2.8720918
• 摩尔折射率: 176.5735 cm^3
• 极化性: 58.697647 Å^3
• 极化表面积: 125.78 Å^2
• 可自由旋转的化学键: 8
• 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