2-(2-phenylethyl)-4-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}morpholine

• ChemBase编号: 592600
• 分子式: C19H21NO4S
• 平均质量: 359.43934
• 单一同位素质量: 359.11912916
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CC(OCC1)CCc1ccccc1
• Canonical SMILES: O=C(c1scc2c1OCCO2)N1CCOC(C1)CCc1ccccc1
• InChI: InChI=1S/C19H21NO4S/c21-19(18-17-16(13-25-18)23-10-11-24-17)20-8-9-22-15(12-20)7-6-14-4-2-1-3-5-14/h1-5,13,15H,6-12H2
• InChIKey: RWTBNRYPFMBPMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-phenylethyl)-4-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}morpholine
• IUPAC传统名: 2-(2-phenylethyl)-4-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}morpholine
• 别名: 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-2-(2-phenylethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9962218
• LogD (pH = 7.4): 2.9962218
• Log P: 2.9962218
• 摩尔折射率: 95.4904 cm^3
• 极化性: 36.695156 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.13
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4