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

• ChemBase编号: 581369
• 分子式: C23H37N3O3
• 平均质量: 403.55818
• 单一同位素质量: 403.28349206
• SMILES: N1(CC(COc2c(ccc(c2)CN(CC=C)CC=C)OC)O)CCN(CCC1)C
• Canonical SMILES: C=CCN(Cc1ccc(c(c1)OCC(CN1CCCN(CC1)C)O)OC)CC=C
• InChI: InChI=1S/C23H37N3O3/c1-5-10-25(11-6-2)17-20-8-9-22(28-4)23(16-20)29-19-21(27)18-26-13-7-12-24(3)14-15-26/h5-6,8-9,16,21,27H,1-2,7,10-15,17-19H2,3-4H3
• InChIKey: MNOHXWIDQACZLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078856
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3609216
• LogD (pH = 7.4): 0.03332381
• Log P: 2.3571887
• 摩尔折射率: 120.7496 cm^3
• 极化性: 46.984432 Å^3
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.08
• LOG S: -0.8
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 11