(1-{5-[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl}piperidin-4-yl)methanol

• ChemBase编号: 337078
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c1(nc2c(cn1)C(NCc1cc3c(OCC3)cc1)CCC2)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NCc1ccc2c(c1)CCO2
• InChI: InChI=1S/C23H30N4O2/c28-15-16-6-9-27(10-7-16)23-25-14-19-20(2-1-3-21(19)26-23)24-13-17-4-5-22-18(12-17)8-11-29-22/h4-5,12,14,16,20,24,28H,1-3,6-11,13,15H2
• InChIKey: RXXYAPKBZXPALY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{5-[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl}piperidin-4-yl)methanol
• IUPAC传统名: (1-{5-[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl}piperidin-4-yl)methanol
• 别名: (1-{5-[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]-5,6,7,8-tetrahydro-2-quinazolinyl}-4-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.467147
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.24701935
• LogD (pH = 7.4): 1.3787328
• Log P: 2.6429737
• 摩尔折射率: 115.0306 cm^3
• 极化性: 43.683502 Å^3
• 极化表面积: 70.51 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: 5
• 质子供体: 2
• Log P: 1.87
• LOG S: -4.74
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 5