N-(4-{[methyl(oxolan-2-ylmethyl)carbamoyl]methyl}phenyl)cyclopropanecarboxamide

• ChemBase编号: 451977
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: C(=O)(C1CC1)Nc1ccc(CC(=O)N(CC2OCCC2)C)cc1
• Canonical SMILES: O=C(C1CC1)Nc1ccc(cc1)CC(=O)N(CC1CCCO1)C
• InChI: InChI=1S/C18H24N2O3/c1-20(12-16-3-2-10-23-16)17(21)11-13-4-8-15(9-5-13)19-18(22)14-6-7-14/h4-5,8-9,14,16H,2-3,6-7,10-12H2,1H3,(H,19,22)
• InChIKey: FZAAFXOOQYRGFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[methyl(oxolan-2-ylmethyl)carbamoyl]methyl}phenyl)cyclopropanecarboxamide
• IUPAC传统名: N-(4-{[methyl(oxolan-2-ylmethyl)carbamoyl]methyl}phenyl)cyclopropanecarboxamide
• 别名: N-(4-{2-[methyl(tetrahydro-2-furanylmethyl)amino]-2-oxoethyl}phenyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.0231695
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6874992
• LogD (pH = 7.4): 1.6874992
• Log P: 1.6874993
• 摩尔折射率: 89.4981 cm^3
• 极化性: 34.069942 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.25
• LOG S: -3.94
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6