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

• ChemBase编号: 473568
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: C(=O)(N1CCN(C2CCCCC2)CCC1)c1cnc(N(Cc2nocc2)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)C(=O)N1CCCN(CC1)C1CCCCC1)Cc1ccon1
• InChI: InChI=1S/C22H31N5O2/c1-25(17-19-10-15-29-24-19)21-9-8-18(16-23-21)22(28)27-12-5-11-26(13-14-27)20-6-3-2-4-7-20/h8-10,15-16,20H,2-7,11-14,17H2,1H3
• InChIKey: QFVFWCCNRLYCFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.62533826
• LogD (pH = 7.4): 1.0093251
• Log P: 2.6329074
• 摩尔折射率: 114.9771 cm^3
• 极化性: 42.99266 Å^3
• 极化表面积: 65.71 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: 5
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.4
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5