1-(azepan-1-yl)-3-(3-{[(2-hydroxyethyl)(methyl)amino]methyl}phenoxy)propan-2-ol

• ChemBase编号: 669283
• 分子式: C19H32N2O3
• 平均质量: 336.46898
• 单一同位素质量: 336.24129289
• SMILES: N1(CC(COc2cc(CN(CCO)C)ccc2)O)CCCCCC1
• Canonical SMILES: OCCN(Cc1cccc(c1)OCC(CN1CCCCCC1)O)C
• InChI: InChI=1S/C19H32N2O3/c1-20(11-12-22)14-17-7-6-8-19(13-17)24-16-18(23)15-21-9-4-2-3-5-10-21/h6-8,13,18,22-23H,2-5,9-12,14-16H2,1H3
• InChIKey: QFIYHEIUJHOZRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azepan-1-yl)-3-(3-{[(2-hydroxyethyl)(methyl)amino]methyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-(azepan-1-yl)-3-(3-{[(2-hydroxyethyl)(methyl)amino]methyl}phenoxy)propan-2-ol
• 别名: 1-azepan-1-yl-3-(3-{[(2-hydroxyethyl)(methyl)amino]methyl}phenoxy)propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.066141
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.407901
• LogD (pH = 7.4): -1.2102432
• Log P: 1.7501137
• 摩尔折射率: 98.0808 cm^3
• 极化性: 38.504616 Å^3
• 极化表面积: 56.17 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: 3.16
• LOG S: -3.34
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 9