2-(2,3-dimethoxyphenyl)-4-oxo-N-phenyl-3-propyl-1,2,3,4-tetrahydroquinazoline-1-carboxamide

• ChemBase编号: 192490
• 分子式: C26H27N3O4
• 平均质量: 445.51028
• 单一同位素质量: 445.20015636
• SMILES: N1(C(N(C(=O)c2c1cccc2)CCC)c1c(c(OC)ccc1)OC)C(=O)Nc1ccccc1
• Canonical SMILES: CCCN1C(=O)c2ccccc2N(C1c1cccc(c1OC)OC)C(=O)Nc1ccccc1
• InChI: InChI=1S/C26H27N3O4/c1-4-17-28-24(20-14-10-16-22(32-2)23(20)33-3)29(21-15-9-8-13-19(21)25(28)30)26(31)27-18-11-6-5-7-12-18/h5-16,24H,4,17H2,1-3H3,(H,27,31)
• InChIKey: CTEXEUHERDPVHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethoxyphenyl)-4-oxo-N-phenyl-3-propyl-1,2,3,4-tetrahydroquinazoline-1-carboxamide
• IUPAC传统名: 2-(2,3-dimethoxyphenyl)-4-oxo-N-phenyl-3-propyl-2H-quinazoline-1-carboxamide

登记号

• PubChem SID: 164248400
• PubChem CID: 3617301

理论计算性质

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.629441
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.7235274
• LogD (pH = 7.4): 4.7235036
• Log P: 4.723528
• 摩尔折射率: 127.6207 cm^3
• 极化性: 48.177147 Å^3
• 极化表面积: 71.11 Å^2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds