4-{1-[(5-phenylthiophen-2-yl)methyl]azetidin-3-yl}morpholine

• ChemBase编号: 762616
• 分子式: C18H22N2OS
• 平均质量: 314.44508
• 单一同位素质量: 314.14528433
• SMILES: N1(CC(N2CCOCC2)C1)Cc1sc(cc1)c1ccccc1
• Canonical SMILES: O1CCN(CC1)C1CN(C1)Cc1ccc(s1)c1ccccc1
• InChI: InChI=1S/C18H22N2OS/c1-2-4-15(5-3-1)18-7-6-17(22-18)14-19-12-16(13-19)20-8-10-21-11-9-20/h1-7,16H,8-14H2
• InChIKey: YXBCIHVYIKCSOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(5-phenylthiophen-2-yl)methyl]azetidin-3-yl}morpholine
• IUPAC传统名: 4-{1-[(5-phenylthiophen-2-yl)methyl]azetidin-3-yl}morpholine
• 别名: 4-{1-[(5-phenyl-2-thienyl)methyl]azetidin-3-yl}morpholine

理论计算性质

Provided by Chembridge

• LOG S: -2.0
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 1.78

JChem

• 摩尔折射率: 91.2057 cm^3
• 极化性: 36.982117 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8433748
• LogD (pH = 7.4): 2.5829918
• Log P: 3.1598415