4-[(2-methoxyphenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 723709
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: c12c(ncn(c1=O)Cc1c(OC)cccc1)sc1c2CCNC1
• Canonical SMILES: COc1ccccc1Cn1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C17H17N3O2S/c1-22-13-5-3-2-4-11(13)9-20-10-19-16-15(17(20)21)12-6-7-18-8-14(12)23-16/h2-5,10,18H,6-9H2,1H3
• InChIKey: FKMAFJLBVXSCJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methoxyphenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-[(2-methoxyphenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-(2-methoxybenzyl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41951138
• LogD (pH = 7.4): 1.3070335
• Log P: 2.1923344
• 摩尔折射率: 91.4793 cm^3
• 极化性: 33.86422 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.65
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3