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

• ChemBase编号: 408749
• 分子式: C19H21N3O4S
• 平均质量: 387.45274
• 单一同位素质量: 387.12527717
• SMILES: c12c(ncn(c1=O)Cc1cc(c(c(c1)OC)OC)OC)sc1c2CCNC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)Cn1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C19H21N3O4S/c1-24-13-6-11(7-14(25-2)17(13)26-3)9-22-10-21-18-16(19(22)23)12-4-5-20-8-15(12)27-18/h6-7,10,20H,4-5,8-9H2,1-3H3
• InChIKey: YSKRESMNHICNRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,4,5-trimethoxyphenyl)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-[(3,4,5-trimethoxyphenyl)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-(3,4,5-trimethoxybenzyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7348379
• LogD (pH = 7.4): 0.99167556
• Log P: 1.8769919
• 摩尔折射率: 104.4057 cm^3
• 极化性: 38.945793 Å^3
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.73
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 5