methyl (2S)-2-{[1-(7-methanesulfonyl-4-methylquinazolin-2-yl)azepan-4-yl]amino}-2-phenylacetate

• ChemBase编号: 450397
• 分子式: C25H30N4O4S
• 平均质量: 482.5951
• 单一同位素质量: 482.19877646
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(N[C@H](C(=O)OC)c2ccccc2)CCC1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC1CCCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C25H30N4O4S/c1-17-21-12-11-20(34(3,31)32)16-22(21)28-25(26-17)29-14-7-10-19(13-15-29)27-23(24(30)33-2)18-8-5-4-6-9-18/h4-6,8-9,11-12,16,19,23,27H,7,10,13-15H2,1-3H3/t19?,23-/m0/s1
• InChIKey: HALCUTMXEUKSRO-BVHINDKJSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{[1-(7-methanesulfonyl-4-methylquinazolin-2-yl)azepan-4-yl]amino}-2-phenylacetate
• IUPAC传统名: methyl (2S)-2-{[1-(7-methanesulfonyl-4-methylquinazolin-2-yl)azepan-4-yl]amino}-2-phenylacetate
• 别名: methyl (2S)-({1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-4-azepanyl}amino)(phenyl)acetate

理论计算性质

JChem

• Acid pKa: 19.672232
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.169482
• LogD (pH = 7.4): 2.8813324
• Log P: 2.9049988
• 摩尔折射率: 131.7828 cm^3
• 极化性: 52.659805 Å^3
• 极化表面积: 101.49 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: 7
• 质子供体: 1
• Log P: 3.04
• LOG S: -5.23
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 5