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

• ChemBase编号: 604466
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: C(=O)(N(C1CC1)Cc1ccc(OCC2CC=CCC2)cc1)c1cnccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc(cc1)OCC1CCC=CC1)c1cccnc1
• InChI: InChI=1S/C23H26N2O2/c26-23(20-7-4-14-24-15-20)25(21-10-11-21)16-18-8-12-22(13-9-18)27-17-19-5-2-1-3-6-19/h1-2,4,7-9,12-15,19,21H,3,5-6,10-11,16-17H2
• InChIKey: KXYZZTBOZDKWJQ-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-3-carboxamide
• IUPAC传统名: N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-cyclopropylpyridine-3-carboxamide
• 别名: N-[4-(3-cyclohexen-1-ylmethoxy)benzyl]-N-cyclopropylnicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8333921
• LogD (pH = 7.4): 3.8382316
• Log P: 3.8382938
• 摩尔折射率: 107.9215 cm^3
• 极化性: 41.093212 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: -5.02
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7