N-methyl-N-(1,2-oxazol-3-ylmethyl)-5-(4-phenylazepane-1-carbonyl)pyridin-2-amine

• ChemBase编号: 335515
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: C(=O)(N1CCC(c2ccccc2)CCC1)c1cnc(N(Cc2nocc2)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)C(=O)N1CCCC(CC1)c1ccccc1)Cc1ccon1
• InChI: InChI=1S/C23H26N4O2/c1-26(17-21-12-15-29-25-21)22-10-9-20(16-24-22)23(28)27-13-5-8-19(11-14-27)18-6-3-2-4-7-18/h2-4,6-7,9-10,12,15-16,19H,5,8,11,13-14,17H2,1H3
• InChIKey: OAMGKPXKGNSLGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1,2-oxazol-3-ylmethyl)-5-(4-phenylazepane-1-carbonyl)pyridin-2-amine
• IUPAC传统名: N-methyl-N-(1,2-oxazol-3-ylmethyl)-5-(4-phenylazepane-1-carbonyl)pyridin-2-amine
• 别名: N-(3-isoxazolylmethyl)-N-methyl-5-[(4-phenyl-1-azepanyl)carbonyl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5601346
• LogD (pH = 7.4): 3.6411703
• Log P: 3.6423154
• 摩尔折射率: 114.434 cm^3
• 极化性: 42.572395 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -5.31
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5