1-(5-{[butyl(methyl)amino]methyl}-2-methoxyphenoxy)-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol

• ChemBase编号: 485773
• 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(CCCC)C)OC)O)CCN(CCC1)C
• Canonical SMILES: CCCCN(Cc1ccc(c(c1)OCC(CN1CCCN(CC1)C)O)OC)C
• InChI: InChI=1S/C22H39N3O3/c1-5-6-10-24(3)16-19-8-9-21(27-4)22(15-19)28-18-20(26)17-25-12-7-11-23(2)13-14-25/h8-9,15,20,26H,5-7,10-14,16-18H2,1-4H3
• InChIKey: CILDWPQTKXQKLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078861
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.4013605
• LogD (pH = 7.4): -1.2300022
• Log P: 2.2185879
• 摩尔折射率: 116.2978 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: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.11
• LOG S: -0.76
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 8