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

• ChemBase编号: 354255
• 分子式: C18H20ClNO2S
• 平均质量: 349.8749
• 单一同位素质量: 349.09032757
• SMILES: N1(C(=O)CCc2cscc2)CC(Cc2c(Cl)cccc2)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)Cc1ccccc1Cl)CCc1ccsc1
• InChI: InChI=1S/C18H20ClNO2S/c19-17-4-2-1-3-15(17)11-16-12-20(8-9-22-16)18(21)6-5-14-7-10-23-13-14/h1-4,7,10,13,16H,5-6,8-9,11-12H2
• InChIKey: JZXHNVJYRNEYFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9348598
• LogD (pH = 7.4): 3.9348598
• Log P: 3.9348598
• 摩尔折射率: 93.6051 cm^3
• 极化性: 36.354248 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: 3.73
• LOG S: -4.47
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5