2-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenyl)-3,4,5,6,7,8-hexahydroquinazolin-4-one

• ChemBase编号: 394547
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: [nH]1c(nc2c(c1=O)CCCC2)c1cc(CN(Cc2cocc2)C)ccc1
• Canonical SMILES: CN(Cc1ccoc1)Cc1cccc(c1)c1nc2CCCCc2c(=O)[nH]1
• InChI: InChI=1S/C21H23N3O2/c1-24(13-16-9-10-26-14-16)12-15-5-4-6-17(11-15)20-22-19-8-3-2-7-18(19)21(25)23-20/h4-6,9-11,14H,2-3,7-8,12-13H2,1H3,(H,22,23,25)
• InChIKey: IDWLVRCMSPKYJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenyl)-3,4,5,6,7,8-hexahydroquinazolin-4-one
• IUPAC传统名: 2-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
• 别名: 2-(3-{[(3-furylmethyl)(methyl)amino]methyl}phenyl)-5,6,7,8-tetrahydro-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 9.043356
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.95961815
• LogD (pH = 7.4): 2.6852374
• Log P: 2.998331
• 摩尔折射率: 103.1879 cm^3
• 极化性: 38.784866 Å^3
• 极化表面积: 57.84 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: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.45
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 5