N-(3-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-3-oxopropyl)-N-methylmethanesulfonamide

• ChemBase编号: 463690
• 分子式: C16H23FN2O4S
• 平均质量: 358.4282232
• 单一同位素质量: 358.13625645
• SMILES: S(=O)(=O)(N(CCC(=O)N1CC(OCC1)Cc1cc(F)ccc1)C)C
• Canonical SMILES: Fc1cccc(c1)CC1OCCN(C1)C(=O)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C16H23FN2O4S/c1-18(24(2,21)22)7-6-16(20)19-8-9-23-15(12-19)11-13-4-3-5-14(17)10-13/h3-5,10,15H,6-9,11-12H2,1-2H3
• InChIKey: LRRBQACJLXMWNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-3-oxopropyl)-N-methylmethanesulfonamide
• IUPAC传统名: N-(3-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-3-oxopropyl)-N-methylmethanesulfonamide
• 别名: N-{3-[2-(3-fluorobenzyl)-4-morpholinyl]-3-oxopropyl}-N-methylmethanesulfonamide (non-preferred name)

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.26461098
• LogD (pH = 7.4): 0.26461107
• Log P: 0.26461107
• 摩尔折射率: 88.5886 cm^3
• 极化性: 34.99433 Å^3
• 极化表面积: 66.92 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: 1.78
• LOG S: -3.33
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5