[(4-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-1,4-oxazepan-6-yl)methyl]dimethylamine

• ChemBase编号: 362537
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(ncc(CN2CC(CN(C)C)COCC2)cn1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CN1CCOCC(C1)CN(C)C
• InChI: InChI=1S/C20H28N4O2/c1-23(2)12-17-14-24(8-9-26-15-17)13-16-10-21-20(22-11-16)18-4-6-19(25-3)7-5-18/h4-7,10-11,17H,8-9,12-15H2,1-3H3
• InChIKey: LMIHQJFJTNSRMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-1,4-oxazepan-6-yl)methyl]dimethylamine
• IUPAC传统名: [(4-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-1,4-oxazepan-6-yl)methyl]dimethylamine
• 别名: 1-(4-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-1,4-oxazepan-6-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.5135446
• LogD (pH = 7.4): -0.39154026
• Log P: 1.8605353
• 摩尔折射率: 114.7903 cm^3
• 极化性: 40.924713 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.55
• LOG S: -2.97
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 6