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

• ChemBase编号: 660948
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: N1(CC(COc2c(cc(cc2)CNCCc2ccncc2)OC)O)CCOCC1
• Canonical SMILES: COc1cc(CNCCc2ccncc2)ccc1OCC(CN1CCOCC1)O
• InChI: InChI=1S/C22H31N3O4/c1-27-22-14-19(15-24-9-6-18-4-7-23-8-5-18)2-3-21(22)29-17-20(26)16-25-10-12-28-13-11-25/h2-5,7-8,14,20,24,26H,6,9-13,15-17H2,1H3
• InChIKey: OMCNCQVIMIQQGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078631
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.2707472
• LogD (pH = 7.4): -0.96075696
• Log P: 1.1815231
• 摩尔折射率: 112.4992 cm^3
• 极化性: 44.188843 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: -1.64
• 极化表面积: 76.08 Å^2
• 可自由旋转的化学键: 10