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

• ChemBase编号: 316180
• 分子式: C23H38N2O5
• 平均质量: 422.55822
• 单一同位素质量: 422.27807233
• SMILES: c1(c(OCC(CN2CCOCC2)O)c(OC)ccc1)CN(CCC1CCOCC1)C
• Canonical SMILES: COc1cccc(c1OCC(CN1CCOCC1)O)CN(CCC1CCOCC1)C
• InChI: InChI=1S/C23H38N2O5/c1-24(9-6-19-7-12-28-13-8-19)16-20-4-3-5-22(27-2)23(20)30-18-21(26)17-25-10-14-29-15-11-25/h3-5,19,21,26H,6-18H2,1-2H3
• InChIKey: XYTLGQKJYINABY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078601
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.4158788
• LogD (pH = 7.4): 0.31216323
• Log P: 1.557511
• 摩尔折射率: 118.5547 cm^3
• 极化性: 46.588696 Å^3
• 极化表面积: 63.63 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: 1
• Log P: 1.68
• LOG S: -0.25
• 极化表面积: 63.63 Å^2
• 可自由旋转的化学键: 10