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

• ChemBase编号: 419838
• 分子式: C26H39N3O3
• 平均质量: 441.60616
• 单一同位素质量: 441.29914212
• SMILES: N1(CC(COc2c(ccc(c2)CNCCc2c(C)cccc2)OC)O)CCN(CCC1)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCN(CC1)C)O)CNCCc1ccccc1C
• InChI: InChI=1S/C26H39N3O3/c1-21-7-4-5-8-23(21)11-12-27-18-22-9-10-25(31-3)26(17-22)32-20-24(30)19-29-14-6-13-28(2)15-16-29/h4-5,7-10,17,24,27,30H,6,11-16,18-20H2,1-3H3
• InChIKey: XJBRJYVFDWSWMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078873
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5084944
• LogD (pH = 7.4): -0.8781729
• Log P: 3.0381968
• 摩尔折射率: 131.5383 cm^3
• 极化性: 51.38617 Å^3
• 极化表面积: 57.2 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: 2
• Log P: 2.61
• LOG S: -2.38
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 10