3-chloro-N-(1-hydroxybutan-2-yl)-5-methoxy-N-[(5-methylthiophen-2-yl)methyl]benzamide

• ChemBase编号: 317366
• 分子式: C18H22ClNO3S
• 平均质量: 367.89018
• 单一同位素质量: 367.10089225
• SMILES: C(=O)(N(Cc1sc(cc1)C)C(CO)CC)c1cc(cc(c1)OC)Cl
• Canonical SMILES: COc1cc(Cl)cc(c1)C(=O)N(C(CO)CC)Cc1ccc(s1)C
• InChI: InChI=1S/C18H22ClNO3S/c1-4-15(11-21)20(10-17-6-5-12(2)24-17)18(22)13-7-14(19)9-16(8-13)23-3/h5-9,15,21H,4,10-11H2,1-3H3
• InChIKey: OLEFJRASHWFTQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-(1-hydroxybutan-2-yl)-5-methoxy-N-[(5-methylthiophen-2-yl)methyl]benzamide
• IUPAC传统名: 3-chloro-N-(1-hydroxybutan-2-yl)-5-methoxy-N-[(5-methylthiophen-2-yl)methyl]benzamide
• 别名: 3-chloro-N-[1-(hydroxymethyl)propyl]-5-methoxy-N-[(5-methyl-2-thienyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.09371
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.249822
• LogD (pH = 7.4): 4.249822
• Log P: 4.249822
• 摩尔折射率: 97.9917 cm^3
• 极化性: 37.42067 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 4.29
• LOG S: -5.55
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7