N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-(trimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 776806
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N(Cc1cc2c(non2)cc1)C
• Canonical SMILES: CN(C(=O)Cn1nc(c(c1C)C)C)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C16H19N5O2/c1-10-11(2)17-21(12(10)3)9-16(22)20(4)8-13-5-6-14-15(7-13)19-23-18-14/h5-7H,8-9H2,1-4H3
• InChIKey: RLNBSUFNPOKIQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-(trimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-(trimethylpyrazol-1-yl)acetamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-(3,4,5-trimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4360996
• LogD (pH = 7.4): 1.438319
• Log P: 1.4383473
• 摩尔折射率: 98.1334 cm^3
• 极化性: 33.237568 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.25
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4