(3S)-3-ethyl-4-[4-methoxy-3-(morpholin-4-yl)benzoyl]morpholine

• ChemBase编号: 590946
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: C(=O)(N1[C@H](COCC1)CC)c1cc(N2CCOCC2)c(cc1)OC
• Canonical SMILES: CC[C@H]1COCCN1C(=O)c1ccc(c(c1)N1CCOCC1)OC
• InChI: InChI=1S/C18H26N2O4/c1-3-15-13-24-11-8-20(15)18(21)14-4-5-17(22-2)16(12-14)19-6-9-23-10-7-19/h4-5,12,15H,3,6-11,13H2,1-2H3/t15-/m0/s1
• InChIKey: SFDDWZUOVRNHSR-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-ethyl-4-[4-methoxy-3-(morpholin-4-yl)benzoyl]morpholine
• IUPAC传统名: (3S)-3-ethyl-4-[4-methoxy-3-(morpholin-4-yl)benzoyl]morpholine
• 别名: (3S)-3-ethyl-4-(4-methoxy-3-morpholin-4-ylbenzoyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7237071
• LogD (pH = 7.4): 1.7237073
• Log P: 1.7237073
• 摩尔折射率: 92.9134 cm^3
• 极化性: 35.185555 Å^3
• 极化表面积: 51.24 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: 4
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.31
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4