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

• ChemBase编号: 715190
• 分子式: C18H18FNO4S
• 平均质量: 363.4032232
• 单一同位素质量: 363.09405728
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CC(OCC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC1OCCN(C1)C(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C18H18FNO4S/c19-13-3-1-2-12(8-13)9-14-10-20(4-5-22-14)18(21)17-16-15(11-25-17)23-6-7-24-16/h1-3,8,11,14H,4-7,9-10H2
• InChIKey: AMQRNIPAEJGOOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-fluorophenyl)methyl]-4-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}morpholine
• IUPAC传统名: 2-[(3-fluorophenyl)methyl]-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-(3-fluorobenzyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.694355
• LogD (pH = 7.4): 2.694355
• Log P: 2.694355
• 摩尔折射率: 91.1058 cm^3
• 极化性: 34.676983 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.11
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 3