N-[(3-methylthiophen-2-yl)methyl]-N-(oxolan-3-ylmethyl)cyclopropanamine

• ChemBase编号: 392726
• 分子式: C14H21NOS
• 平均质量: 251.38764
• 单一同位素质量: 251.1343853
• SMILES: c1(CN(C2CC2)CC2COCC2)c(ccs1)C
• Canonical SMILES: Cc1ccsc1CN(C1CC1)CC1COCC1
• InChI: InChI=1S/C14H21NOS/c1-11-5-7-17-14(11)9-15(13-2-3-13)8-12-4-6-16-10-12/h5,7,12-13H,2-4,6,8-10H2,1H3
• InChIKey: UDJCYHXCRIPPHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methylthiophen-2-yl)methyl]-N-(oxolan-3-ylmethyl)cyclopropanamine
• IUPAC传统名: N-[(3-methylthiophen-2-yl)methyl]-N-(oxolan-3-ylmethyl)cyclopropanamine
• 别名: N-[(3-methyl-2-thienyl)methyl]-N-(tetrahydrofuran-3-ylmethyl)cyclopropanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.599501
• LogD (pH = 7.4): 0.534761
• Log P: 2.8252847
• 摩尔折射率: 72.3367 cm^3
• 极化性: 28.067392 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.25
• LOG S: -1.95
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 5