2-[({4-[3-(azepan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)(methyl)amino]-N-methylacetamide

• ChemBase编号: 471694
• 分子式: C21H35N3O4
• 平均质量: 393.5203
• 单一同位素质量: 393.26275662
• SMILES: N1(CC(COc2c(cc(CN(CC(=O)NC)C)cc2)OC)O)CCCCCC1
• Canonical SMILES: CNC(=O)CN(Cc1ccc(c(c1)OC)OCC(CN1CCCCCC1)O)C
• InChI: InChI=1S/C21H35N3O4/c1-22-21(26)15-23(2)13-17-8-9-19(20(12-17)27-3)28-16-18(25)14-24-10-6-4-5-7-11-24/h8-9,12,18,25H,4-7,10-11,13-16H2,1-3H3,(H,22,26)
• InChIKey: RJYGNJBAPLRZQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({4-[3-(azepan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)(methyl)amino]-N-methylacetamide
• IUPAC传统名: 2-[({4-[3-(azepan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)(methyl)amino]-N-methylacetamide
• 别名: N~2~-[4-(3-azepan-1-yl-2-hydroxypropoxy)-3-methoxybenzyl]-N~1~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 14.049659
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5621803
• LogD (pH = 7.4): -0.73640203
• Log P: 1.1772612
• 摩尔折射率: 111.0552 cm^3
• 极化性: 43.456543 Å^3
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.41
• LOG S: -4.13
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 10