4-[5-(methoxymethyl)thiophene-2-carbonyl]-2-[(4-methoxyphenyl)methyl]morpholine

• ChemBase编号: 571609
• 分子式: C19H23NO4S
• 平均质量: 361.45522
• 单一同位素质量: 361.13477922
• SMILES: c1(C(=O)N2CC(OCC2)Cc2ccc(cc2)OC)sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCOC(C1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C19H23NO4S/c1-22-13-17-7-8-18(25-17)19(21)20-9-10-24-16(12-20)11-14-3-5-15(23-2)6-4-14/h3-8,16H,9-13H2,1-2H3
• InChIKey: HZNHAAGUOSWVLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(methoxymethyl)thiophene-2-carbonyl]-2-[(4-methoxyphenyl)methyl]morpholine
• IUPAC传统名: 4-[5-(methoxymethyl)thiophene-2-carbonyl]-2-[(4-methoxyphenyl)methyl]morpholine
• 别名: 2-(4-methoxybenzyl)-4-{[5-(methoxymethyl)-2-thienyl]carbonyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8890655
• LogD (pH = 7.4): 2.8890655
• Log P: 2.8890655
• 摩尔折射率: 97.7464 cm^3
• 极化性: 37.512268 Å^3
• 极化表面积: 48.0 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: 2.33
• LOG S: -3.73
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4