1-[2-methoxy-6-({methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 544634
• 分子式: C21H32N4O4
• 平均质量: 404.50318
• 单一同位素质量: 404.24235552
• SMILES: n1c(cc([nH]1)C)CN(Cc1c(OCC(CN2CCOCC2)O)c(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1OCC(CN1CCOCC1)O)CN(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C21H32N4O4/c1-16-11-18(23-22-16)13-24(2)12-17-5-4-6-20(27-3)21(17)29-15-19(26)14-25-7-9-28-10-8-25/h4-6,11,19,26H,7-10,12-15H2,1-3H3,(H,22,23)
• InChIKey: ADIPPZXZJLRTEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-6-({methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-[2-methoxy-6-({methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-[2-methoxy-6-({methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)phenoxy]-3-(4-morpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 13.934952
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.7895921
• LogD (pH = 7.4): 0.99688524
• Log P: 1.0787995
• 摩尔折射率: 113.5107 cm^3
• 极化性: 43.74337 Å^3
• 极化表面积: 83.08 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: 2
• Log P: 1.03
• LOG S: -0.58
• 极化表面积: 83.08 Å^2
• 可自由旋转的化学键: 9