N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-cyclopropylpyridine-2-carboxamide

• ChemBase编号: 691133
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: N(C(=O)c1ncccc1)(C1CC1)Cc1ccc(OCC2CC=CCC2)cc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc(cc1)OCC1CCC=CC1)c1ccccn1
• InChI: InChI=1S/C23H26N2O2/c26-23(22-8-4-5-15-24-22)25(20-11-12-20)16-18-9-13-21(14-10-18)27-17-19-6-2-1-3-7-19/h1-2,4-5,8-10,13-15,19-20H,3,6-7,11-12,16-17H2
• InChIKey: DGMDCNCPJZYIHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-cyclopropylpyridine-2-carboxamide
• IUPAC传统名: N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-cyclopropylpyridine-2-carboxamide
• 别名: N-[4-(3-cyclohexen-1-ylmethoxy)benzyl]-N-cyclopropyl-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.224129
• LogD (pH = 7.4): 4.224144
• Log P: 4.224144
• 摩尔折射率: 107.5495 cm^3
• 极化性: 41.098278 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.13
• LOG S: -5.39
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7