N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)-2-[4-(propan-2-yl)morpholin-2-yl]acetamide

• ChemBase编号: 360553
• 分子式: C18H28N2O2S
• 平均质量: 336.49212
• 单一同位素质量: 336.18714915
• SMILES: C(=O)(CC1CN(C(C)C)CCO1)N(Cc1sc(cc1)C)CC=C
• Canonical SMILES: C=CCN(C(=O)CC1OCCN(C1)C(C)C)Cc1ccc(s1)C
• InChI: InChI=1S/C18H28N2O2S/c1-5-8-20(13-17-7-6-15(4)23-17)18(21)11-16-12-19(14(2)3)9-10-22-16/h5-7,14,16H,1,8-13H2,2-4H3
• InChIKey: DVWKFALIRYNFNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)-2-[4-(propan-2-yl)morpholin-2-yl]acetamide
• IUPAC传统名: 2-(4-isopropylmorpholin-2-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-2-(4-isopropylmorpholin-2-yl)-N-[(5-methyl-2-thienyl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2172121
• LogD (pH = 7.4): 2.839967
• Log P: 3.1746898
• 摩尔折射率: 96.0213 cm^3
• 极化性: 37.135513 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.45
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7