1-methyl-N-{1-[(3-methylphenyl)methyl]cyclopropyl}azepane-2-carboxamide

• ChemBase编号: 432933
• 分子式: C19H28N2O
• 平均质量: 300.43842
• 单一同位素质量: 300.22016353
• SMILES: C1(NC(=O)C2N(C)CCCCC2)(CC1)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CC1(CC1)NC(=O)C1CCCCCN1C
• InChI: InChI=1S/C19H28N2O/c1-15-7-6-8-16(13-15)14-19(10-11-19)20-18(22)17-9-4-3-5-12-21(17)2/h6-8,13,17H,3-5,9-12,14H2,1-2H3,(H,20,22)
• InChIKey: QFAHAIYIRSZLBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{1-[(3-methylphenyl)methyl]cyclopropyl}azepane-2-carboxamide
• IUPAC传统名: 1-methyl-N-{1-[(3-methylphenyl)methyl]cyclopropyl}azepane-2-carboxamide
• 别名: 1-methyl-N-[1-(3-methylbenzyl)cyclopropyl]-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.6853895
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.79652476
• LogD (pH = 7.4): 2.568664
• Log P: 3.5076663
• 摩尔折射率: 90.7895 cm^3
• 极化性: 35.48467 Å^3
• 极化表面积: 32.34 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: 3.1
• LOG S: -4.04
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4