(3S)-3-ethyl-4-(2-phenylmethanesulfonylbenzoyl)morpholine

• ChemBase编号: 561100
• 分子式: C20H23NO4S
• 平均质量: 373.46592
• 单一同位素质量: 373.13477922
• SMILES: S(=O)(=O)(c1c(C(=O)N2[C@H](COCC2)CC)cccc1)Cc1ccccc1
• Canonical SMILES: CC[C@H]1COCCN1C(=O)c1ccccc1S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C20H23NO4S/c1-2-17-14-25-13-12-21(17)20(22)18-10-6-7-11-19(18)26(23,24)15-16-8-4-3-5-9-16/h3-11,17H,2,12-15H2,1H3/t17-/m0/s1
• InChIKey: BGGPBBLYYVKBBC-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-ethyl-4-(2-phenylmethanesulfonylbenzoyl)morpholine
• IUPAC传统名: (3S)-3-ethyl-4-(2-phenylmethanesulfonylbenzoyl)morpholine
• 别名: (3S)-4-[2-(benzylsulfonyl)benzoyl]-3-ethylmorpholine

理论计算性质

JChem

• Acid pKa: 18.059904
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.708806
• LogD (pH = 7.4): 2.708806
• Log P: 2.708806
• 摩尔折射率: 101.4803 cm^3
• 极化性: 39.749874 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.82
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 5