2-{[(3-methylthiophen-2-yl)methyl]amino}-N-[2-(morpholin-4-yl)ethyl]benzamide

• ChemBase编号: 566112
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1(C(=O)NCCN2CCOCC2)c(NCc2c(ccs2)C)cccc1
• Canonical SMILES: O=C(c1ccccc1NCc1sccc1C)NCCN1CCOCC1
• InChI: InChI=1S/C19H25N3O2S/c1-15-6-13-25-18(15)14-21-17-5-3-2-4-16(17)19(23)20-7-8-22-9-11-24-12-10-22/h2-6,13,21H,7-12,14H2,1H3,(H,20,23)
• InChIKey: XBQHOEWNDNWAHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3-methylthiophen-2-yl)methyl]amino}-N-[2-(morpholin-4-yl)ethyl]benzamide
• IUPAC传统名: 2-{[(3-methylthiophen-2-yl)methyl]amino}-N-[2-(morpholin-4-yl)ethyl]benzamide
• 别名: 2-{[(3-methyl-2-thienyl)methyl]amino}-N-(2-morpholin-4-ylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.336017
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4701848
• LogD (pH = 7.4): 3.1026316
• Log P: 3.1212602
• 摩尔折射率: 103.8642 cm^3
• 极化性: 38.687416 Å^3
• 极化表面积: 53.6 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: 2
• Log P: 3.04
• LOG S: -4.42
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7