1-[2-methoxy-6-({[2-(pyridin-3-yl)ethyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 679952
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: c1(OCC(CN2CCOCC2)O)c(CNCCc2cnccc2)cccc1OC
• Canonical SMILES: COc1cccc(c1OCC(CN1CCOCC1)O)CNCCc1cccnc1
• InChI: InChI=1S/C22H31N3O4/c1-27-21-6-2-5-19(15-24-9-7-18-4-3-8-23-14-18)22(21)29-17-20(26)16-25-10-12-28-13-11-25/h2-6,8,14,20,24,26H,7,9-13,15-17H2,1H3
• InChIKey: ABHQXNWHOWEZGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078603
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.916863
• LogD (pH = 7.4): -0.4698694
• Log P: 1.1815231
• 摩尔折射率: 112.4992 cm^3
• 极化性: 44.19044 Å^3
• 极化表面积: 76.08 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: 1.03
• LOG S: -0.83
• 极化表面积: 76.08 Å^2
• 可自由旋转的化学键: 10