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

• ChemBase编号: 543659
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: N(C(=O)c1ccncc1)(C1CC1)Cc1ccc(OCC2CC=CCC2)cc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc(cc1)OCC1CCC=CC1)c1ccncc1
• InChI: InChI=1S/C23H26N2O2/c26-23(20-12-14-24-15-13-20)25(21-8-9-21)16-18-6-10-22(11-7-18)27-17-19-4-2-1-3-5-19/h1-2,6-7,10-15,19,21H,3-5,8-9,16-17H2
• InChIKey: SALZDFUKAIYPEY-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-4-carboxamide
• IUPAC传统名: N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-cyclopropylpyridine-4-carboxamide
• 别名: N-[4-(3-cyclohexen-1-ylmethoxy)benzyl]-N-cyclopropylisonicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8355265
• LogD (pH = 7.4): 3.8382587
• Log P: 3.8382938
• 摩尔折射率: 107.9215 cm^3
• 极化性: 41.092583 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: -5.15
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7