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

• ChemBase编号: 829109
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: c1(OCC(CN2CCOCC2)O)c(CNCc2cnccc2)cccc1OC
• Canonical SMILES: COc1cccc(c1OCC(CN1CCOCC1)O)CNCc1cccnc1
• InChI: InChI=1S/C21H29N3O4/c1-26-20-6-2-5-18(14-23-13-17-4-3-7-22-12-17)21(20)28-16-19(25)15-24-8-10-27-11-9-24/h2-7,12,19,23,25H,8-11,13-16H2,1H3
• InChIKey: DZZHWDMBURJZGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0786
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.5812535
• LogD (pH = 7.4): 0.14348231
• Log P: 0.89286196
• 摩尔折射率: 107.7442 cm^3
• 极化性: 42.42345 Å^3
• 极化表面积: 76.08 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: 0.09
• LOG S: -0.38
• 极化表面积: 76.08 Å^2
• 可自由旋转的化学键: 9