1-[2-methoxy-5-({[2-(6-methylpyridin-2-yl)ethyl]amino}methyl)phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol

• ChemBase编号: 367880
• 分子式: C25H38N4O3
• 平均质量: 442.59422
• 单一同位素质量: 442.2943911
• SMILES: n1c(CCNCc2cc(OCC(CN3CCN(CCC3)C)O)c(cc2)OC)cccc1C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCN(CC1)C)O)CNCCc1cccc(n1)C
• InChI: InChI=1S/C25H38N4O3/c1-20-6-4-7-22(27-20)10-11-26-17-21-8-9-24(31-3)25(16-21)32-19-23(30)18-29-13-5-12-28(2)14-15-29/h4,6-9,16,23,26,30H,5,10-15,17-19H2,1-3H3
• InChIKey: QHHVGGXFTFWWLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-5-({[2-(6-methylpyridin-2-yl)ethyl]amino}methyl)phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
• IUPAC传统名: 1-[2-methoxy-5-({[2-(6-methylpyridin-2-yl)ethyl]amino}methyl)phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
• 别名: 1-[2-methoxy-5-({[2-(6-methyl-2-pyridinyl)ethyl]amino}methyl)phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078864
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.0936728
• LogD (pH = 7.4): -2.1741288
• Log P: 1.4682965
• 摩尔折射率: 128.3539 cm^3
• 极化性: 50.47654 Å^3
• 极化表面积: 70.09 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: 2
• Log P: 1.16
• LOG S: -2.21
• 极化表面积: 70.09 Å^2
• 可自由旋转的化学键: 10