4-[(3-methylthiophen-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 321497
• 分子式: C16H26N2OS
• 平均质量: 294.45544
• 单一同位素质量: 294.17658446
• SMILES: c1(c(ccs1)C)CN1CC(OCCC1)CN1CCCC1
• Canonical SMILES: Cc1ccsc1CN1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C16H26N2OS/c1-14-5-10-20-16(14)13-18-8-4-9-19-15(12-18)11-17-6-2-3-7-17/h5,10,15H,2-4,6-9,11-13H2,1H3
• InChIKey: FKPWRBDKLQMGEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methylthiophen-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-[(3-methylthiophen-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• 别名: 4-[(3-methyl-2-thienyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3336577
• LogD (pH = 7.4): 0.4426269
• Log P: 2.6666136
• 摩尔折射率: 85.702 cm^3
• 极化性: 33.278164 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.3
• LOG S: -3.16
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4