3-(2-oxoimidazolidin-1-yl)-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)benzamide

• ChemBase编号: 616735
• 分子式: C28H28N6O2
• 平均质量: 480.56092
• 单一同位素质量: 480.22737417
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCc2nc(c3c(n2)cccc3)NCCCc2ccccc2)ccc1
• Canonical SMILES: O=C1NCCN1c1cccc(c1)C(=O)NCc1nc(NCCCc2ccccc2)c2c(n1)cccc2
• InChI: InChI=1S/C28H28N6O2/c35-27(21-11-6-12-22(18-21)34-17-16-30-28(34)36)31-19-25-32-24-14-5-4-13-23(24)26(33-25)29-15-7-10-20-8-2-1-3-9-20/h1-6,8-9,11-14,18H,7,10,15-17,19H2,(H,30,36)(H,31,35)(H,29,32,33)
• InChIKey: IBCPELSQZLHRND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxoimidazolidin-1-yl)-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)benzamide
• IUPAC传统名: 3-(2-oxoimidazolidin-1-yl)-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)benzamide
• 别名: 3-(2-oxo-1-imidazolidinyl)-N-({4-[(3-phenylpropyl)amino]-2-quinazolinyl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.328466
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.194535
• LogD (pH = 7.4): 4.2057734
• Log P: 4.2059183
• 摩尔折射率: 140.9581 cm^3
• 极化性: 53.623863 Å^3
• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.93
• LOG S: -8.18
• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 9