methyl 3-ethanesulfonamido-5-({[4-(morpholin-4-yl)phenyl]formamido}methyl)benzoate

• ChemBase编号: 348644
• 分子式: C22H27N3O6S
• 平均质量: 461.53128
• 单一同位素质量: 461.1620566
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1ccc(N2CCOCC2)cc1)CC
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2ccc(cc2)N2CCOCC2)cc(c1)NS(=O)(=O)CC
• InChI: InChI=1S/C22H27N3O6S/c1-3-32(28,29)24-19-13-16(12-18(14-19)22(27)30-2)15-23-21(26)17-4-6-20(7-5-17)25-8-10-31-11-9-25/h4-7,12-14,24H,3,8-11,15H2,1-2H3,(H,23,26)
• InChIKey: YNLORYVEUMZSMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-ethanesulfonamido-5-({[4-(morpholin-4-yl)phenyl]formamido}methyl)benzoate
• IUPAC传统名: methyl 3-ethanesulfonamido-5-({[4-(morpholin-4-yl)phenyl]formamido}methyl)benzoate
• 别名: methyl 3-[(ethylsulfonyl)amino]-5-({[4-(4-morpholinyl)benzoyl]amino}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 9.082193
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5470899
• LogD (pH = 7.4): 1.539285
• Log P: 1.547192
• 摩尔折射率: 121.7297 cm^3
• 极化性: 46.54071 Å^3
• 极化表面积: 114.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.5
• LOG S: -4.74
• 极化表面积: 114.04 Å^2
• 可自由旋转的化学键: 6