N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)acetamide

• ChemBase编号: 643511
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n1(c(=O)[nH]c2c1cccc2)CC(=O)N(Cc1nc(on1)C1CCCC1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C1CCCC1)C)Cn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C18H21N5O3/c1-22(10-15-20-17(26-21-15)12-6-2-3-7-12)16(24)11-23-14-9-5-4-8-13(14)19-18(23)25/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3,(H,19,25)
• InChIKey: NOODSNQJFKSOLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)acetamide
• IUPAC传统名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(2-oxo-3H-1,3-benzodiazol-1-yl)acetamide
• 别名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.8728
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.532963
• LogD (pH = 7.4): 2.5329616
• Log P: 2.532963
• 摩尔折射率: 96.5922 cm^3
• 极化性: 35.5077 Å^3
• 极化表面积: 91.57 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: 1.52
• LOG S: -3.09
• 极化表面积: 97.02 Å^2
• 可自由旋转的化学键: 5