2-{4-[(5-chlorothiophen-2-yl)methyl]morpholin-3-yl}-N-(cyclohex-1-en-1-ylmethyl)acetamide

• ChemBase编号: 859783
• 分子式: C18H25ClN2O2S
• 平均质量: 368.9213
• 单一同位素质量: 368.13252673
• SMILES: N1(C(CC(=O)NCC2=CCCCC2)COCC1)Cc1sc(cc1)Cl
• Canonical SMILES: O=C(CC1COCCN1Cc1ccc(s1)Cl)NCC1=CCCCC1
• InChI: InChI=1S/C18H25ClN2O2S/c19-17-7-6-16(24-17)12-21-8-9-23-13-15(21)10-18(22)20-11-14-4-2-1-3-5-14/h4,6-7,15H,1-3,5,8-13H2,(H,20,22)
• InChIKey: HLXSEAYFXDCRFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-chlorothiophen-2-yl)methyl]morpholin-3-yl}-N-(cyclohex-1-en-1-ylmethyl)acetamide
• IUPAC传统名: 2-{4-[(5-chlorothiophen-2-yl)methyl]morpholin-3-yl}-N-(cyclohex-1-en-1-ylmethyl)acetamide
• 别名: 2-{4-[(5-chloro-2-thienyl)methyl]-3-morpholinyl}-N-(1-cyclohexen-1-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.813806
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6240106
• LogD (pH = 7.4): 3.3337202
• Log P: 3.3572183
• 摩尔折射率: 98.2209 cm^3
• 极化性: 38.433548 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.41
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6