N-cyclopropyl-N-{[3-(oxan-2-ylmethoxy)phenyl]methyl}pyridine-2-carboxamide

• ChemBase编号: 631646
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N(C(=O)c1ncccc1)(C1CC1)Cc1cc(OCC2OCCCC2)ccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1cccc(c1)OCC1CCCCO1)c1ccccn1
• InChI: InChI=1S/C22H26N2O3/c25-22(21-9-1-3-12-23-21)24(18-10-11-18)15-17-6-5-8-19(14-17)27-16-20-7-2-4-13-26-20/h1,3,5-6,8-9,12,14,18,20H,2,4,7,10-11,13,15-16H2
• InChIKey: QFBFVYMNWRYYOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[3-(oxan-2-ylmethoxy)phenyl]methyl}pyridine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-{[3-(oxan-2-ylmethoxy)phenyl]methyl}pyridine-2-carboxamide
• 别名: N-cyclopropyl-N-[3-(tetrahydro-2H-pyran-2-ylmethoxy)benzyl]-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3349252
• LogD (pH = 7.4): 3.33494
• Log P: 3.3349402
• 摩尔折射率: 103.5436 cm^3
• 极化性: 40.184677 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.24
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7