4-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1,4-oxazepan-5-one

• ChemBase编号: 616253
• 分子式: C14H20N2O3
• 平均质量: 264.3202
• 单一同位素质量: 264.14739251
• SMILES: N1(C(=O)CCOCC1)Cc1c(c(c(cn1)C)OC)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN1CCOCCC1=O
• InChI: InChI=1S/C14H20N2O3/c1-10-8-15-12(11(2)14(10)18-3)9-16-5-7-19-6-4-13(16)17/h8H,4-7,9H2,1-3H3
• InChIKey: CAWKYMXNORSRHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1,4-oxazepan-5-one
• IUPAC传统名: 4-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1,4-oxazepan-5-one
• 别名: 4-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1,4-oxazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.18467502
• LogD (pH = 7.4): 0.7090022
• Log P: 0.76587415
• 摩尔折射率: 71.9222 cm^3
• 极化性: 27.716612 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.82
• LOG S: -1.83
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 3