N-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(pyridin-4-ylmethyl)cyclopropanamine

• ChemBase编号: 455501
• 分子式: C14H17N3O
• 平均质量: 243.30428
• 单一同位素质量: 243.13716218
• SMILES: c1(onc(c1)C)CN(C1CC1)Cc1ccncc1
• Canonical SMILES: Cc1noc(c1)CN(C1CC1)Cc1ccncc1
• InChI: InChI=1S/C14H17N3O/c1-11-8-14(18-16-11)10-17(13-2-3-13)9-12-4-6-15-7-5-12/h4-8,13H,2-3,9-10H2,1H3
• InChIKey: JVWQXBDGBQYALW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(pyridin-4-ylmethyl)cyclopropanamine
• IUPAC传统名: N-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(pyridin-4-ylmethyl)cyclopropanamine
• 别名: N-[(3-methylisoxazol-5-yl)methyl]-N-(pyridin-4-ylmethyl)cyclopropanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.34774008
• LogD (pH = 7.4): 1.1106524
• Log P: 1.3029245
• 摩尔折射率: 70.1786 cm^3
• 极化性: 26.76449 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 1.04
• LOG S: 0.45
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5