N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide

• ChemBase编号: 781030
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: C(=O)(C1(N2CCCC2)CCCC1)N(Cc1cc2c(non2)cc1)C
• Canonical SMILES: CN(C(=O)C1(CCCC1)N1CCCC1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C18H24N4O2/c1-21(13-14-6-7-15-16(12-14)20-24-19-15)17(23)18(8-2-3-9-18)22-10-4-5-11-22/h6-7,12H,2-5,8-11,13H2,1H3
• InChIKey: KOKXRUXKLGVBBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-1-pyrrolidin-1-ylcyclopentanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.80568016
• LogD (pH = 7.4): 0.80840355
• Log P: 2.3717046
• 摩尔折射率: 92.3717 cm^3
• 极化性: 36.341652 Å^3
• 极化表面积: 62.47 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: 3.12
• LOG S: -4.26
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4