4-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-2-(2-phenylethyl)morpholine

• ChemBase编号: 496523
• 分子式: C19H23NO3S
• 平均质量: 345.45582
• 单一同位素质量: 345.1398646
• SMILES: c1(C(=O)N2CC(OCC2)CCc2ccccc2)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCOC(C1)CCc1ccccc1
• InChI: InChI=1S/C19H23NO3S/c1-24-14-17-9-10-18(23-17)19(21)20-11-12-22-16(13-20)8-7-15-5-3-2-4-6-15/h2-6,9-10,16H,7-8,11-14H2,1H3
• InChIKey: QTTMEEIRRUNGKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-2-(2-phenylethyl)morpholine
• IUPAC传统名: 4-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-2-(2-phenylethyl)morpholine
• 别名: 4-{5-[(methylthio)methyl]-2-furoyl}-2-(2-phenylethyl)morpholine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.265577
• LogD (pH = 7.4): 3.265577
• Log P: 3.265577
• 摩尔折射率: 97.561 cm^3
• 极化性: 37.306984 Å^3
• 极化表面积: 42.68 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: 3
• 质子供体: 0
• Log P: 3.12
• LOG S: -5.11
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 5