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

• ChemBase编号: 549766
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: n1c(occ1CN(C1CC1)Cc1cnccc1)C(C)C
• Canonical SMILES: CC(c1occ(n1)CN(C1CC1)Cc1cccnc1)C
• InChI: InChI=1S/C16H21N3O/c1-12(2)16-18-14(11-20-16)10-19(15-5-6-15)9-13-4-3-7-17-8-13/h3-4,7-8,11-12,15H,5-6,9-10H2,1-2H3
• InChIKey: ZGXKLAWQJLCGLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4176378
• LogD (pH = 7.4): 2.2441156
• Log P: 2.276958
• 摩尔折射率: 78.0969 cm^3
• 极化性: 30.446938 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.55
• LOG S: -0.2
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6