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

• ChemBase编号: 400267
• 分子式: C21H37N3O4
• 平均质量: 395.53618
• 单一同位素质量: 395.27840668
• SMILES: N1(CC(COc2c(ccc(c2)CN(CCOC)C)OC)O)CCN(CCC1)C
• Canonical SMILES: COCCN(Cc1ccc(c(c1)OCC(CN1CCCN(CC1)C)O)OC)C
• InChI: InChI=1S/C21H37N3O4/c1-22-8-5-9-24(11-10-22)16-19(25)17-28-21-14-18(6-7-20(21)27-4)15-23(2)12-13-26-3/h6-7,14,19,25H,5,8-13,15-17H2,1-4H3
• InChIKey: LREUTURKOZGYJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078857
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -5.196873
• LogD (pH = 7.4): -1.7789919
• Log P: 0.8477135
• 摩尔折射率: 113.4677 cm^3
• 极化性: 44.46383 Å^3
• 极化表面积: 57.64 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: 7
• 质子供体: 1
• Log P: 0.63
• LOG S: 0.26
• 极化表面积: 57.64 Å^2
• 可自由旋转的化学键: 9