N-[1-(methoxymethyl)cyclopentyl]-1,5-dimethyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 615386
• 分子式: C14H22N2O2
• 平均质量: 250.33668
• 单一同位素质量: 250.16812795
• SMILES: c1(n(c(cc1)C)C)C(=O)NC1(COC)CCCC1
• Canonical SMILES: COCC1(CCCC1)NC(=O)c1ccc(n1C)C
• InChI: InChI=1S/C14H22N2O2/c1-11-6-7-12(16(11)2)13(17)15-14(10-18-3)8-4-5-9-14/h6-7H,4-5,8-10H2,1-3H3,(H,15,17)
• InChIKey: SYWWAMJXVLDUJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(methoxymethyl)cyclopentyl]-1,5-dimethyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[1-(methoxymethyl)cyclopentyl]-1,5-dimethylpyrrole-2-carboxamide
• 别名: N-[1-(methoxymethyl)cyclopentyl]-1,5-dimethyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.162846
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7021797
• LogD (pH = 7.4): 1.7021799
• Log P: 1.7021799
• 摩尔折射率: 72.0621 cm^3
• 极化性: 27.2555 Å^3
• 极化表面积: 43.26 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: 2
• 质子供体: 1
• Log P: 2.22
• LOG S: -2.92
• 极化表面积: 43.26 Å^2
• 可自由旋转的化学键: 4