1-[4-({2-[(4-methoxyphenyl)methyl]morpholin-4-yl}methyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 582950
• 分子式: C19H23NO3S
• 平均质量: 345.45582
• 单一同位素质量: 345.1398646
• SMILES: c1(scc(c1)CN1CC(OCC1)Cc1ccc(cc1)OC)C(=O)C
• Canonical SMILES: COc1ccc(cc1)CC1OCCN(C1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H23NO3S/c1-14(21)19-10-16(13-24-19)11-20-7-8-23-18(12-20)9-15-3-5-17(22-2)6-4-15/h3-6,10,13,18H,7-9,11-12H2,1-2H3
• InChIKey: KFMPHRXLZXIKEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({2-[(4-methoxyphenyl)methyl]morpholin-4-yl}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({2-[(4-methoxyphenyl)methyl]morpholin-4-yl}methyl)thiophen-2-yl]ethanone
• 别名: 1-(4-{[2-(4-methoxybenzyl)-4-morpholinyl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.913758
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.586634
• LogD (pH = 7.4): 3.070412
• Log P: 3.081901
• 摩尔折射率: 96.4689 cm^3
• 极化性: 37.3011 Å^3
• 极化表面积: 38.77 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: 4
• 质子供体: 0
• Log P: 3.11
• LOG S: -2.59
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5