N-(1-ethyl-1H-1,2,4-triazol-3-yl)-3-(3-methoxyphenoxy)azetidine-1-carboxamide

• ChemBase编号: 566756
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: c1(ncn(n1)CC)NC(=O)N1CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C(=O)Nc1ncn(n1)CC
• InChI: InChI=1S/C15H19N5O3/c1-3-20-10-16-14(18-20)17-15(21)19-8-13(9-19)23-12-6-4-5-11(7-12)22-2/h4-7,10,13H,3,8-9H2,1-2H3,(H,17,18,21)
• InChIKey: OXDLWJACVYDBBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-1H-1,2,4-triazol-3-yl)-3-(3-methoxyphenoxy)azetidine-1-carboxamide
• IUPAC传统名: N-(1-ethyl-1,2,4-triazol-3-yl)-3-(3-methoxyphenoxy)azetidine-1-carboxamide
• 别名: N-(1-ethyl-1H-1,2,4-triazol-3-yl)-3-(3-methoxyphenoxy)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.635107
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4763173
• LogD (pH = 7.4): 1.4762937
• Log P: 1.4763176
• 摩尔折射率: 96.8798 cm^3
• 极化性: 31.689075 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.45
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5