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

• ChemBase编号: 196832
• 分子式: C26H29N5O5
• 平均质量: 491.53896
• 单一同位素质量: 491.21686905
• SMILES: c12c(c(=O)n3c(n2)cccc3)cc(c(=N)n1CCc1cc(c(cc1)OC)OC)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1cc2c(n(c1=N)CCc1ccc(c(c1)OC)OC)nc1n(c2=O)cccc1
• InChI: InChI=1S/C26H29N5O5/c1-34-14-6-11-28-25(32)18-16-19-24(29-22-7-4-5-12-30(22)26(19)33)31(23(18)27)13-10-17-8-9-20(35-2)21(15-17)36-3/h4-5,7-9,12,15-16,27H,6,10-11,13-14H2,1-3H3,(H,28,32)
• InChIKey: NZOWUYOBQVMHLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-N-(3-methoxypropyl)-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: 7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-N-(3-methoxypropyl)-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: 164252742
• PubChem CID: 5155516

理论计算性质

• Acid pKa: 15.05546
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.1139706
• LogD (pH = 7.4): 1.141457
• Log P: 1.1418189
• 摩尔折射率: 157.7458 cm^3
• 极化性: 51.018723 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds