2-[({3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl}methyl)(methyl)amino]-N-methylacetamide

• ChemBase编号: 490200
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: N1(CC(COc2cc(CN(CC(=O)NC)C)ccc2)O)CCCCCC1
• Canonical SMILES: CNC(=O)CN(Cc1cccc(c1)OCC(CN1CCCCCC1)O)C
• InChI: InChI=1S/C20H33N3O3/c1-21-20(25)15-22(2)13-17-8-7-9-19(12-17)26-16-18(24)14-23-10-5-3-4-6-11-23/h7-9,12,18,24H,3-6,10-11,13-16H2,1-2H3,(H,21,25)
• InChIKey: QZEREXINMCXOQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl}methyl)(methyl)amino]-N-methylacetamide
• IUPAC传统名: 2-[({3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl}methyl)(methyl)amino]-N-methylacetamide
• 别名: N~2~-[3-(3-azepan-1-yl-2-hydroxypropoxy)benzyl]-N~1~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 14.063931
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5437548
• LogD (pH = 7.4): -0.7031849
• Log P: 1.3349324
• 摩尔折射率: 104.592 cm^3
• 极化性: 40.934135 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.59
• LOG S: -4.06
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 9