2-{[methyl({[5-(oxan-2-yl)furan-2-yl]methyl})amino]methyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 545345
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(Cc1oc(cc1)C1OCCCC1)C
• Canonical SMILES: CN(Cc1nc2ccccc2c(=O)[nH]1)Cc1ccc(o1)C1CCCCO1
• InChI: InChI=1S/C20H23N3O3/c1-23(12-14-9-10-18(26-14)17-8-4-5-11-25-17)13-19-21-16-7-3-2-6-15(16)20(24)22-19/h2-3,6-7,9-10,17H,4-5,8,11-13H2,1H3,(H,21,22,24)
• InChIKey: OEMAKQHVADJAKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[methyl({[5-(oxan-2-yl)furan-2-yl]methyl})amino]methyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-{[methyl({[5-(oxan-2-yl)furan-2-yl]methyl})amino]methyl}-3H-quinazolin-4-one
• 别名: 2-[(methyl{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}amino)methyl]-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 9.657254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8013718
• LogD (pH = 7.4): 2.146533
• Log P: 2.1555698
• 摩尔折射率: 101.0792 cm^3
• 极化性: 37.660362 Å^3
• 极化表面积: 67.07 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: 1
• Log P: 2.46
• LOG S: -3.88
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 5