1-(2-methoxy-5-{[methyl(2-methylpropyl)amino]methyl}phenoxy)-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol

• ChemBase编号: 565651
• 分子式: C22H39N3O3
• 平均质量: 393.56336
• 单一同位素质量: 393.29914212
• SMILES: N1(CC(COc2c(ccc(c2)CN(CC(C)C)C)OC)O)CCN(CCC1)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCN(CC1)C)O)CN(CC(C)C)C
• InChI: InChI=1S/C22H39N3O3/c1-18(2)14-24(4)15-19-7-8-21(27-5)22(13-19)28-17-20(26)16-25-10-6-9-23(3)11-12-25/h7-8,13,18,20,26H,6,9-12,14-17H2,1-5H3
• InChIKey: OQLWDXPXIAAHJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-5-{[methyl(2-methylpropyl)amino]methyl}phenoxy)-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
• IUPAC传统名: 1-(2-methoxy-5-{[methyl(2-methylpropyl)amino]methyl}phenoxy)-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
• 别名: 1-(5-{[isobutyl(methyl)amino]methyl}-2-methoxyphenoxy)-3-(4-methyl-1,4-diazepan-1-yl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078865
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.5704226
• LogD (pH = 7.4): -1.5544006
• Log P: 2.138992
• 摩尔折射率: 116.1684 cm^3
• 极化性: 45.6182 Å^3
• 极化表面积: 48.41 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: 1
• Log P: 1.98
• LOG S: -0.71
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 8