11-methyl-13-(3,4,5-trimethoxyphenyl)-1,8-diazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile

• ChemBase编号: 232689
• 分子式: C22H19N3O3
• 平均质量: 373.40456
• 单一同位素质量: 373.14264148
• SMILES: c12n(c(cc(c1C#N)C)c1cc(c(c(c1)OC)OC)OC)c1c(n2)cccc1
• Canonical SMILES: COc1c(OC)cc(cc1OC)c1cc(C)c(c2n1c1ccccc1n2)C#N
• InChI: InChI=1S/C22H19N3O3/c1-13-9-18(14-10-19(26-2)21(28-4)20(11-14)27-3)25-17-8-6-5-7-16(17)24-22(25)15(13)12-23/h5-11H,1-4H3
• InChIKey: VPNIIAIYBWBECR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-methyl-13-(3,4,5-trimethoxyphenyl)-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile
• IUPAC传统名: 11-methyl-13-(3,4,5-trimethoxyphenyl)-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile
• 别名: 3-methyl-1-(3,4,5-trimethoxyphenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile

登记号

• MDL号: MFCD04623515
• PubChem SID: 164288599
• PubChem CID: 3544609

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5874035
• LogD (pH = 7.4): 3.6274705
• Log P: 3.628008
• 摩尔折射率: 107.0582 cm^3
• 极化性: 42.92192 Å^3
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.359

产品相关信息

• 纯度: 95%