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

• ChemBase编号: 673890
• 分子式: C17H22N2OS
• 平均质量: 302.43438
• 单一同位素质量: 302.14528433
• SMILES: c1(c(sc2c1cccc2)C)CN1CC(N2CCOCC2)C1
• Canonical SMILES: Cc1sc2c(c1CN1CC(C1)N1CCOCC1)cccc2
• InChI: InChI=1S/C17H22N2OS/c1-13-16(15-4-2-3-5-17(15)21-13)12-18-10-14(11-18)19-6-8-20-9-7-19/h2-5,14H,6-12H2,1H3
• InChIKey: ACBFSZHZTHSVQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2-methyl-1-benzothiophen-3-yl)methyl]azetidin-3-yl}morpholine
• IUPAC传统名: 4-{1-[(2-methyl-1-benzothiophen-3-yl)methyl]azetidin-3-yl}morpholine
• 别名: 4-{1-[(2-methyl-1-benzothien-3-yl)methyl]azetidin-3-yl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4308514
• LogD (pH = 7.4): 2.20387
• Log P: 3.1249144
• 摩尔折射率: 87.7919 cm^3
• 极化性: 35.289295 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -2.81
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 3