1-(5-methoxy-2-{[(oxan-4-ylmethyl)amino]methyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase编号: 456432
• 分子式: C21H34N2O4
• 平均质量: 378.50566
• 单一同位素质量: 378.25185758
• SMILES: c1(c(ccc(c1)OC)CNCC1CCOCC1)OCC(CN1CCCC1)O
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCCC1)O)CNCC1CCOCC1
• InChI: InChI=1S/C21H34N2O4/c1-25-20-5-4-18(14-22-13-17-6-10-26-11-7-17)21(12-20)27-16-19(24)15-23-8-2-3-9-23/h4-5,12,17,19,22,24H,2-3,6-11,13-16H2,1H3
• InChIKey: DUWUXRSTKJHUCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methoxy-2-{[(oxan-4-ylmethyl)amino]methyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC传统名: 1-(5-methoxy-2-{[(oxan-4-ylmethyl)amino]methyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• 别名: 1-(5-methoxy-2-{[(tetrahydro-2H-pyran-4-ylmethyl)amino]methyl}phenoxy)-3-(1-pyrrolidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079126
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.875641
• LogD (pH = 7.4): -2.094402
• Log P: 1.432146
• 摩尔折射率: 107.0485 cm^3
• 极化性: 42.20743 Å^3
• 极化表面积: 63.19 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: 6
• 质子供体: 2
• Log P: 1.69
• LOG S: -1.68
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 9