N-methyl-2-[methyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]acetamide

• ChemBase编号: 757519
• 分子式: C15H22N2O2
• 平均质量: 262.34738
• 单一同位素质量: 262.16812795
• SMILES: c12c(OCCC(C1)CN(CC(=O)NC)C)cccc2
• Canonical SMILES: CNC(=O)CN(CC1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C15H22N2O2/c1-16-15(18)11-17(2)10-12-7-8-19-14-6-4-3-5-13(14)9-12/h3-6,12H,7-11H2,1-2H3,(H,16,18)
• InChIKey: BPGRSNBIAKZDEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[methyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]acetamide
• IUPAC传统名: N-methyl-2-[methyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]acetamide
• 别名: N~1~,N~2~-dimethyl-N~2~-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)glycinamide

理论计算性质

JChem

• Acid pKa: 15.726588
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3050358
• LogD (pH = 7.4): 0.46797678
• Log P: 1.2763579
• 摩尔折射率: 75.9634 cm^3
• 极化性: 29.506596 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -2.69
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4