1-[benzyl(methyl)amino]-3-[4-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol

• ChemBase编号: 598443
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: N1(Cc2ccc(OCC(CN(Cc3ccccc3)C)O)cc2)CCCOCC1
• Canonical SMILES: OC(CN(Cc1ccccc1)C)COc1ccc(cc1)CN1CCOCCC1
• InChI: InChI=1S/C23H32N2O3/c1-24(16-20-6-3-2-4-7-20)18-22(26)19-28-23-10-8-21(9-11-23)17-25-12-5-14-27-15-13-25/h2-4,6-11,22,26H,5,12-19H2,1H3
• InChIKey: NTQFTIAFODHMNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[benzyl(methyl)amino]-3-[4-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-[benzyl(methyl)amino]-3-[4-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol
• 别名: 1-[benzyl(methyl)amino]-3-[4-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.079033
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.793789
• LogD (pH = 7.4): 0.7204705
• Log P: 2.7112134
• 摩尔折射率: 113.598 cm^3
• 极化性: 44.498135 Å^3
• 极化表面积: 45.17 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: 1
• Log P: 3.71
• LOG S: -4.16
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 9