N-[3-(2-methoxyethoxy)phenyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carboxamide

• ChemBase编号: 746456
• 分子式: C18H25N5O4
• 平均质量: 375.4222
• 单一同位素质量: 375.19065431
• SMILES: n1c(noc1C)CN1CCN(C(=O)Nc2cc(OCCOC)ccc2)CC1
• Canonical SMILES: COCCOc1cccc(c1)NC(=O)N1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C18H25N5O4/c1-14-19-17(21-27-14)13-22-6-8-23(9-7-22)18(24)20-15-4-3-5-16(12-15)26-11-10-25-2/h3-5,12H,6-11,13H2,1-2H3,(H,20,24)
• InChIKey: ICCGZTFGCHNAHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-methoxyethoxy)phenyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carboxamide
• IUPAC传统名: N-[3-(2-methoxyethoxy)phenyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carboxamide
• 别名: N-[3-(2-methoxyethoxy)phenyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.989697
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2170068
• LogD (pH = 7.4): 1.2405399
• Log P: 1.2408495
• 摩尔折射率: 102.128 cm^3
• 极化性: 37.93524 Å^3
• 极化表面积: 92.96 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: 7
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.71
• 极化表面积: 92.96 Å^2
• 可自由旋转的化学键: 7