1-{2-[(2-chlorophenyl)methyl]morpholin-4-yl}-3-(1-methylcyclopropyl)propan-1-one

• ChemBase编号: 457831
• 分子式: C18H24ClNO2
• 平均质量: 321.84166
• 单一同位素质量: 321.14955669
• SMILES: N1(C(=O)CCC2(CC2)C)CC(Cc2c(Cl)cccc2)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)Cc1ccccc1Cl)CCC1(C)CC1
• InChI: InChI=1S/C18H24ClNO2/c1-18(8-9-18)7-6-17(21)20-10-11-22-15(13-20)12-14-4-2-3-5-16(14)19/h2-5,15H,6-13H2,1H3
• InChIKey: RMXXRJBRXXUOES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2-chlorophenyl)methyl]morpholin-4-yl}-3-(1-methylcyclopropyl)propan-1-one
• IUPAC传统名: 1-{2-[(2-chlorophenyl)methyl]morpholin-4-yl}-3-(1-methylcyclopropyl)propan-1-one
• 别名: 2-(2-chlorobenzyl)-4-[3-(1-methylcyclopropyl)propanoyl]morpholine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5885222
• LogD (pH = 7.4): 3.588523
• Log P: 3.588523
• 摩尔折射率: 88.2268 cm^3
• 极化性: 34.735546 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 4.01
• LOG S: -4.11
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5