1-[2-methoxy-4-({[2-(pyridin-3-yloxy)ethyl]amino}methyl)phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 753797
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: N(CC(COc1c(cc(cc1)CNCCOc1cnccc1)OC)O)(C(C)C)C
• Canonical SMILES: COc1cc(CNCCOc2cccnc2)ccc1OCC(CN(C(C)C)C)O
• InChI: InChI=1S/C22H33N3O4/c1-17(2)25(3)15-19(26)16-29-21-8-7-18(12-22(21)27-4)13-24-10-11-28-20-6-5-9-23-14-20/h5-9,12,14,17,19,24,26H,10-11,13,15-16H2,1-4H3
• InChIKey: HPAIFBFUQNMKBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-4-({[2-(pyridin-3-yloxy)ethyl]amino}methyl)phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-[isopropyl(methyl)amino]-3-[2-methoxy-4-({[2-(pyridin-3-yloxy)ethyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-[isopropyl(methyl)amino]-3-[2-methoxy-4-({[2-(3-pyridinyloxy)ethyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079109
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.602734
• LogD (pH = 7.4): -1.6149882
• Log P: 1.8043219
• 摩尔折射率: 113.7767 cm^3
• 极化性: 44.980946 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: 2.25
• LOG S: -2.03
• 极化表面积: 76.08 Å^2
• 可自由旋转的化学键: 11