2-{4-[3-(2-chlorophenyl)pyrrolidin-1-yl]azepan-1-yl}-7-methanesulfonyl-4-methylquinazoline

• ChemBase编号: 783990
• 分子式: C26H31ClN4O2S
• 平均质量: 499.06794
• 单一同位素质量: 498.18562493
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(N2CC(c3c(Cl)cccc3)CC2)CCC1
• Canonical SMILES: Clc1ccccc1C1CCN(C1)C1CCCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C26H31ClN4O2S/c1-18-22-10-9-21(34(2,32)33)16-25(22)29-26(28-18)30-13-5-6-20(12-15-30)31-14-11-19(17-31)23-7-3-4-8-24(23)27/h3-4,7-10,16,19-20H,5-6,11-15,17H2,1-2H3
• InChIKey: GPVWDBHYSJBPDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(2-chlorophenyl)pyrrolidin-1-yl]azepan-1-yl}-7-methanesulfonyl-4-methylquinazoline
• IUPAC传统名: 2-{4-[3-(2-chlorophenyl)pyrrolidin-1-yl]azepan-1-yl}-7-methanesulfonyl-4-methylquinazoline
• 别名: 2-{4-[3-(2-chlorophenyl)-1-pyrrolidinyl]-1-azepanyl}-4-methyl-7-(methylsulfonyl)quinazoline

理论计算性质

JChem

• Acid pKa: 19.672232
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9779043
• LogD (pH = 7.4): 2.509403
• Log P: 4.2363586
• 摩尔折射率: 138.7783 cm^3
• 极化性: 54.796055 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.74
• LOG S: -5.98
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3