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

• ChemBase编号: 700260
• 分子式: C23H33N3O4
• 平均质量: 415.52582
• 单一同位素质量: 415.24710655
• SMILES: c1(c(OCC(CN2CCOCC2)O)c(OC)ccc1)CN(Cc1c(cncc1)C)C
• Canonical SMILES: COc1cccc(c1OCC(CN1CCOCC1)O)CN(Cc1ccncc1C)C
• InChI: InChI=1S/C23H33N3O4/c1-18-13-24-8-7-19(18)14-25(2)15-20-5-4-6-22(28-3)23(20)30-17-21(27)16-26-9-11-29-12-10-26/h4-8,13,21,27H,9-12,14-17H2,1-3H3
• InChIKey: HSCBFPGVXRJLJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078599
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2053654
• LogD (pH = 7.4): 1.4075301
• Log P: 1.7893313
• 摩尔折射率: 118.0801 cm^3
• 极化性: 46.028458 Å^3
• 极化表面积: 67.29 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.62
• LOG S: 0.002
• 极化表面积: 67.29 Å^2
• 可自由旋转的化学键: 9