1-[2-(azetidin-1-ylmethyl)-6-methoxyphenoxy]-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 362480
• 分子式: C18H28N2O4
• 平均质量: 336.42592
• 单一同位素质量: 336.20490739
• SMILES: c1(c(OCC(CN2CCOCC2)O)c(OC)ccc1)CN1CCC1
• Canonical SMILES: COc1cccc(c1OCC(CN1CCOCC1)O)CN1CCC1
• InChI: InChI=1S/C18H28N2O4/c1-22-17-5-2-4-15(12-19-6-3-7-19)18(17)24-14-16(21)13-20-8-10-23-11-9-20/h2,4-5,16,21H,3,6-14H2,1H3
• InChIKey: QODOQKHTFYKIFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(azetidin-1-ylmethyl)-6-methoxyphenoxy]-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-[2-(azetidin-1-ylmethyl)-6-methoxyphenoxy]-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-[2-(azetidin-1-ylmethyl)-6-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.078599
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2735984
• LogD (pH = 7.4): 0.3078002
• Log P: 0.65754396
• 摩尔折射率: 93.4796 cm^3
• 极化性: 36.68888 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.66
• LOG S: -1.21
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 8