N-[3-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide

• ChemBase编号: 457857
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1c(noc1C)CN(C(=O)Nc1cc(NC(=O)C2CCCC2)ccc1)C
• Canonical SMILES: O=C(C1CCCC1)Nc1cccc(c1)NC(=O)N(Cc1noc(n1)C)C
• InChI: InChI=1S/C18H23N5O3/c1-12-19-16(22-26-12)11-23(2)18(25)21-15-9-5-8-14(10-15)20-17(24)13-6-3-4-7-13/h5,8-10,13H,3-4,6-7,11H2,1-2H3,(H,20,24)(H,21,25)
• InChIKey: KNCLJAUASYZAMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• IUPAC传统名: N-[3-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• 别名: N-{3-[({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}carbonyl)amino]phenyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.023218
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6144457
• LogD (pH = 7.4): 2.6144447
• Log P: 2.6144457
• 摩尔折射率: 100.0354 cm^3
• 极化性: 36.22426 Å^3
• 极化表面积: 100.36 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: 2
• Log P: 1.58
• LOG S: -3.15
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 5