N-(2H-1,3-benzodioxol-5-ylmethyl)-5-(propan-2-yl)-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 723107
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c1(C(=O)N(Cc2cc3c(OCO3)cc2)Cc2ccncc2)c(ocn1)C(C)C
• Canonical SMILES: O=C(c1ncoc1C(C)C)N(Cc1ccncc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H21N3O4/c1-14(2)20-19(23-12-26-20)21(25)24(10-15-5-7-22-8-6-15)11-16-3-4-17-18(9-16)28-13-27-17/h3-9,12,14H,10-11,13H2,1-2H3
• InChIKey: BBQUEVZMBLJGNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-5-(propan-2-yl)-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-5-isopropyl-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-5-isopropyl-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4309468
• LogD (pH = 7.4): 2.5389242
• Log P: 2.5405438
• 摩尔折射率: 102.2477 cm^3
• 极化性: 39.05598 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 1.55
• LOG S: -1.99
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6