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

• ChemBase编号: 829873
• 分子式: C17H23NO2
• 平均质量: 273.37002
• 单一同位素质量: 273.17287898
• SMILES: C1(NC(=O)C2OCCCC2)(CC1)Cc1cc(ccc1)C
• Canonical SMILES: O=C(C1CCCCO1)NC1(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C17H23NO2/c1-13-5-4-6-14(11-13)12-17(8-9-17)18-16(19)15-7-2-3-10-20-15/h4-6,11,15H,2-3,7-10,12H2,1H3,(H,18,19)
• InChIKey: BZULCVHHOSDHPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.349315
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9974775
• LogD (pH = 7.4): 2.9974775
• Log P: 2.9974775
• 摩尔折射率: 79.2129 cm^3
• 极化性: 30.949472 Å^3
• 极化表面积: 38.33 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: 2.1
• LOG S: -2.99
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4