4-[(2-cyclohexylpyrimidin-5-yl)methyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 756135
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1(nccc1)CC1OCCCN(Cc2cnc(nc2)C2CCCCC2)C1
• Canonical SMILES: C1CCC(CC1)c1ncc(cn1)CN1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C20H29N5O/c1-2-6-18(7-3-1)20-21-12-17(13-22-20)14-24-9-5-11-26-19(15-24)16-25-10-4-8-23-25/h4,8,10,12-13,18-19H,1-3,5-7,9,11,14-16H2
• InChIKey: UPDGXDWOXKWGCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-cyclohexylpyrimidin-5-yl)methyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-[(2-cyclohexylpyrimidin-5-yl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• 别名: 4-[(2-cyclohexylpyrimidin-5-yl)methyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5294509
• LogD (pH = 7.4): 2.13299
• Log P: 2.441247
• 摩尔折射率: 113.6941 cm^3
• 极化性: 39.48113 Å^3
• 极化表面积: 56.07 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: 2.36
• LOG S: -2.8
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5