N-[5-oxo-7-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]acetamide

• ChemBase编号: 194458
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: c12c(nc(NC(=O)C)nc2)CC(c2cc(c(c(c2)OC)OC)OC)CC1=O
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1CC(=O)c2c(C1)nc(nc2)NC(=O)C
• InChI: InChI=1S/C19H21N3O5/c1-10(23)21-19-20-9-13-14(22-19)5-11(6-15(13)24)12-7-16(25-2)18(27-4)17(8-12)26-3/h7-9,11H,5-6H2,1-4H3,(H,20,21,22,23)
• InChIKey: WMVPMFGAXCSMSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-oxo-7-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]acetamide
• IUPAC传统名: N-[5-oxo-7-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-quinazolin-2-yl]acetamide

登记号

• PubChem SID: 164250368
• PubChem CID: 2916982

理论计算性质

• Acid pKa: 11.97015
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0958356
• LogD (pH = 7.4): 1.0958248
• Log P: 1.0958359
• 摩尔折射率: 99.4094 cm^3
• 极化性: 37.329247 Å^3
• 极化表面积: 99.64 Å^2
• 可自由旋转的化学键: 5
• 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