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

• ChemBase编号: 583280
• 分子式: C23H39N3O3
• 平均质量: 405.57406
• 单一同位素质量: 405.29914212
• SMILES: N1(CC(COc2c(ccc(c2)CN(CC(=C)C)CC)OC)O)CCN(CCC1)C
• Canonical SMILES: CCN(Cc1ccc(c(c1)OCC(CN1CCCN(CC1)C)O)OC)CC(=C)C
• InChI: InChI=1S/C23H39N3O3/c1-6-25(15-19(2)3)16-20-8-9-22(28-5)23(14-20)29-18-21(27)17-26-11-7-10-24(4)12-13-26/h8-9,14,21,27H,2,6-7,10-13,15-18H2,1,3-5H3
• InChIKey: SVHKOSAESZOIMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[ethyl(2-methylprop-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-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}-2-methoxyphenoxy)-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
• 别名: 1-(5-{[ethyl(2-methyl-2-propen-1-yl)amino]methyl}-2-methoxyphenoxy)-3-(4-methyl-1,4-diazepan-1-yl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078858
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.207089
• LogD (pH = 7.4): -0.8787529
• Log P: 2.226108
• 摩尔折射率: 120.6175 cm^3
• 极化性: 47.22296 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: 2.23
• LOG S: -0.49
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 9