3-(2H-1,3-benzodioxol-5-ylmethyl)-N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 386803
• 分子式: C21H21N5O4
• 平均质量: 407.42254
• 单一同位素质量: 407.15935418
• SMILES: n1nc2c(n1CCCNC(=O)C1ON=C(C1)Cc1cc3c(OCO3)cc1)cccc2
• Canonical SMILES: O=C(C1ON=C(C1)Cc1ccc2c(c1)OCO2)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C21H21N5O4/c27-21(22-8-3-9-26-17-5-2-1-4-16(17)23-25-26)20-12-15(24-30-20)10-14-6-7-18-19(11-14)29-13-28-18/h1-2,4-7,11,20H,3,8-10,12-13H2,(H,22,27)
• InChIKey: MUKYWAHYQOULFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-N-[3-(1,2,3-benzotriazol-1-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 14.530845
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.307391
• LogD (pH = 7.4): 2.3096724
• Log P: 2.3097014
• 摩尔折射率: 117.8472 cm^3
• 极化性: 42.472694 Å^3
• 极化表面积: 99.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.83
• 极化表面积: 99.86 Å^2
• 可自由旋转的化学键: 7