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

• ChemBase编号: 345376
• 分子式: C20H20ClN5O2
• 平均质量: 397.8581
• 单一同位素质量: 397.13055259
• SMILES: n1nc2c(n1CCCNC(=O)C1ON=C(C1)Cc1cc(Cl)ccc1)cccc2
• Canonical SMILES: Clc1cccc(c1)CC1=NOC(C1)C(=O)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C20H20ClN5O2/c21-15-6-3-5-14(11-15)12-16-13-19(28-24-16)20(27)22-9-4-10-26-18-8-2-1-7-17(18)23-25-26/h1-3,5-8,11,19H,4,9-10,12-13H2,(H,22,27)
• InChIKey: GFJYXKQOKAZNTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.331182
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2884462
• LogD (pH = 7.4): 3.2904866
• Log P: 3.2905126
• 摩尔折射率: 116.8851 cm^3
• 极化性: 41.86073 Å^3
• 极化表面积: 81.4 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: 6
• 质子供体: 1
• Log P: 4.2
• LOG S: -5.09
• 极化表面积: 81.4 Å^2
• 可自由旋转的化学键: 7