N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4,7-dimethylquinazolin-2-yl)azepan-4-amine

• ChemBase编号: 834054
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CCC(NCCc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(cc1OC)CCNC1CCCN(CC1)c1nc(C)c2c(n1)cc(cc2)C
• InChI: InChI=1S/C26H34N4O2/c1-18-7-9-22-19(2)28-26(29-23(22)16-18)30-14-5-6-21(12-15-30)27-13-11-20-8-10-24(31-3)25(17-20)32-4/h7-10,16-17,21,27H,5-6,11-15H2,1-4H3
• InChIKey: UFVQQKYQEDXPAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4,7-dimethylquinazolin-2-yl)azepan-4-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4,7-dimethylquinazolin-2-yl)azepan-4-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4,7-dimethyl-2-quinazolinyl)-4-azepanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.322516
• LogD (pH = 7.4): 2.0167406
• Log P: 4.7155967
• 摩尔折射率: 129.9028 cm^3
• 极化性: 50.822426 Å^3
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.64
• LOG S: -6.05
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 5