1-[5-methoxy-2-({[3-(pyridin-3-yloxy)propyl]amino}methyl)phenoxy]-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase编号: 718405
• 分子式: C23H33N3O4
• 平均质量: 415.52582
• 单一同位素质量: 415.24710655
• SMILES: c1(c(ccc(c1)OC)CNCCCOc1cnccc1)OCC(CN1CCCC1)O
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCCC1)O)CNCCCOc1cccnc1
• InChI: InChI=1S/C23H33N3O4/c1-28-21-8-7-19(15-24-10-5-13-29-22-6-4-9-25-16-22)23(14-21)30-18-20(27)17-26-11-2-3-12-26/h4,6-9,14,16,20,24,27H,2-3,5,10-13,15,17-18H2,1H3
• InChIKey: DCJQZMQRPPYIIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-methoxy-2-({[3-(pyridin-3-yloxy)propyl]amino}methyl)phenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[5-methoxy-2-({[3-(pyridin-3-yloxy)propyl]amino}methyl)phenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• 别名: 1-[5-methoxy-2-({[3-(3-pyridinyloxy)propyl]amino}methyl)phenoxy]-3-(1-pyrrolidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079119
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.7101808
• LogD (pH = 7.4): -1.4692227
• Log P: 1.4966961
• 摩尔折射率: 117.0157 cm^3
• 极化性: 46.092915 Å^3
• 极化表面积: 76.08 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.8
• LOG S: -2.2
• 极化表面积: 76.08 Å^2
• 可自由旋转的化学键: 12