N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide

• ChemBase编号: 485577
• 分子式: C23H30N4O4
• 平均质量: 426.5087
• 单一同位素质量: 426.22670546
• SMILES: c1(nc(c2c(n1)CCCC2)C(=O)NCC(COc1cc(OC)ccc1)O)N1CCCC1
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)c1nc(nc2c1CCCC2)N1CCCC1)O
• InChI: InChI=1S/C23H30N4O4/c1-30-17-7-6-8-18(13-17)31-15-16(28)14-24-22(29)21-19-9-2-3-10-20(19)25-23(26-21)27-11-4-5-12-27/h6-8,13,16,28H,2-5,9-12,14-15H2,1H3,(H,24,29)
• InChIKey: PABWQIZLZNFKLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• IUPAC传统名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• 别名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2-(1-pyrrolidinyl)-5,6,7,8-tetrahydro-4-quinazolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.901357
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.8845835
• LogD (pH = 7.4): 2.8847408
• Log P: 2.884743
• 摩尔折射率: 118.2773 cm^3
• 极化性: 44.604786 Å^3
• 极化表面积: 96.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.04
• LOG S: -5.74
• 极化表面积: 96.81 Å^2
• 可自由旋转的化学键: 7