N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-2-(morpholin-3-yl)acetamide

• ChemBase编号: 710523
• 分子式: C18H25FN2O3
• 平均质量: 336.4011032
• 单一同位素质量: 336.18492089
• SMILES: C(=O)(CC1NCCOC1)NCC1(c2cc(F)ccc2)CCOCC1
• Canonical SMILES: O=C(CC1COCCN1)NCC1(CCOCC1)c1cccc(c1)F
• InChI: InChI=1S/C18H25FN2O3/c19-15-3-1-2-14(10-15)18(4-7-23-8-5-18)13-21-17(22)11-16-12-24-9-6-20-16/h1-3,10,16,20H,4-9,11-13H2,(H,21,22)
• InChIKey: NVQCJOZQSTZPMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-2-(morpholin-3-yl)acetamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-2-(morpholin-3-yl)acetamide
• 别名: N-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}-2-(3-morpholinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.070774
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4325292
• LogD (pH = 7.4): 0.2840384
• Log P: 0.8564112
• 摩尔折射率: 88.944 cm^3
• 极化性: 34.775925 Å^3
• 极化表面积: 59.59 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: 2
• Log P: 0.08
• LOG S: -3.03
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 5