5-cyclopropyl-N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 783784
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(C(=O)N(Cc2cnccc2)CCCn2cncc2)c(C2CC2)ocn1
• Canonical SMILES: O=C(c1ncoc1C1CC1)N(Cc1cccnc1)CCCn1cncc1
• InChI: InChI=1S/C19H21N5O2/c25-19(17-18(16-4-5-16)26-14-22-17)24(12-15-3-1-6-20-11-15)9-2-8-23-10-7-21-13-23/h1,3,6-7,10-11,13-14,16H,2,4-5,8-9,12H2
• InChIKey: ACMYNTPTJKBYLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[3-(imidazol-1-yl)propyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: 5-cyclopropyl-N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.090899
• LogD (pH = 7.4): 0.6263233
• Log P: 0.69599795
• 摩尔折射率: 96.8719 cm^3
• 极化性: 36.361385 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.23
• LOG S: -1.58
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 8