2-(4-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 521671
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: N1(C(=O)COc2ccc(CN(Cc3cscc3)C)cc2)CCOCC1
• Canonical SMILES: CN(Cc1cscc1)Cc1ccc(cc1)OCC(=O)N1CCOCC1
• InChI: InChI=1S/C19H24N2O3S/c1-20(13-17-6-11-25-15-17)12-16-2-4-18(5-3-16)24-14-19(22)21-7-9-23-10-8-21/h2-6,11,15H,7-10,12-14H2,1H3
• InChIKey: ZEVLJQYQRKOFBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-(4-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)-1-(morpholin-4-yl)ethanone
• 别名: N-methyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 16.544203
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.49016294
• LogD (pH = 7.4): 1.2838993
• Log P: 2.1617787
• 摩尔折射率: 99.557 cm^3
• 极化性: 38.52068 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.82
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7