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

• ChemBase编号: 688308
• 分子式: C25H38N4O3
• 平均质量: 442.59422
• 单一同位素质量: 442.2943911
• SMILES: N1(CC(COc2c(ccc(c2)CN(Cc2c(cncc2)C)C)OC)O)CCN(CCC1)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCN(CC1)C)O)CN(Cc1ccncc1C)C
• InChI: InChI=1S/C25H38N4O3/c1-20-15-26-9-8-22(20)17-28(3)16-21-6-7-24(31-4)25(14-21)32-19-23(30)18-29-11-5-10-27(2)12-13-29/h6-9,14-15,23,30H,5,10-13,16-19H2,1-4H3
• InChIKey: OCJJHKZUNLPZTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-5-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
• IUPAC传统名: 1-[2-methoxy-5-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
• 别名: 1-[2-methoxy-5-({methyl[(3-methyl-4-pyridinyl)methyl]amino}methyl)phenoxy]-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: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.9129972
• LogD (pH = 7.4): -0.50028914
• Log P: 1.914911
• 摩尔折射率: 129.9211 cm^3
• 极化性: 50.55036 Å^3
• 极化表面积: 61.3 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: 7
• 质子供体: 1
• Log P: 1.25
• LOG S: -0.78
• 极化表面积: 61.3 Å^2
• 可自由旋转的化学键: 9