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

• ChemBase编号: 457167
• 分子式: C24H34ClN3O3
• 平均质量: 447.99806
• 单一同位素质量: 447.22886964
• SMILES: N1(CC(COc2c(ccc(c2)CNCc2c(Cl)cccc2)OC)O)CCN(CCC1)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCN(CC1)C)O)CNCc1ccccc1Cl
• InChI: InChI=1S/C24H34ClN3O3/c1-27-10-5-11-28(13-12-27)17-21(29)18-31-24-14-19(8-9-23(24)30-2)15-26-16-20-6-3-4-7-22(20)25/h3-4,6-9,14,21,26,29H,5,10-13,15-18H2,1-2H3
• InChIKey: HCWWFYHNUJPPNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-({[(2-chlorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
• IUPAC传统名: 1-[5-({[(2-chlorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
• 别名: 1-(5-{[(2-chlorobenzyl)amino]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: 2
• LogD (pH = 5.5): -3.0616887
• LogD (pH = 7.4): 0.3155017
• Log P: 2.8401587
• 摩尔折射率: 126.5469 cm^3
• 极化性: 49.70395 Å^3
• 极化表面积: 57.2 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: 2
• Log P: 1.93
• LOG S: -2.18
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 9