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

• ChemBase编号: 196772
• 分子式: C29H27N5O3
• 平均质量: 493.55638
• 单一同位素质量: 493.21138975
• SMILES: c12c(c(=O)n3c(n2)cccc3)cc(c(=N)n1CCc1ccc(cc1)OC)C(=O)NC(c1ccccc1)C
• Canonical SMILES: COc1ccc(cc1)CCn1c(=N)c(cc2c1nc1ccccn1c2=O)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C29H27N5O3/c1-19(21-8-4-3-5-9-21)31-28(35)23-18-24-27(32-25-10-6-7-16-33(25)29(24)36)34(26(23)30)17-15-20-11-13-22(37-2)14-12-20/h3-14,16,18-19,30H,15,17H2,1-2H3,(H,31,35)
• InChIKey: VWMZGNZZXMJTMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-imino-7-[2-(4-methoxyphenyl)ethyl]-2-oxo-N-(1-phenylethyl)-1,7,9-triazatricyclo[8.4.0.0^3,^8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
• IUPAC传统名: 6-imino-7-[2-(4-methoxyphenyl)ethyl]-2-oxo-N-(1-phenylethyl)-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: 164252682
• PubChem CID: 3471845

理论计算性质

• Acid pKa: 15.029464
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.400289
• LogD (pH = 7.4): 3.4271998
• Log P: 3.4275541
• 摩尔折射率: 164.4051 cm^3
• 极化性: 53.68066 Å^3
• 极化表面积: 98.09 Å^2
• 可自由旋转的化学键: 7
• 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