1-[2-methoxy-5-(1,2-oxazinan-2-ylmethyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 713143
• 分子式: C20H33N3O4
• 平均质量: 379.49372
• 单一同位素质量: 379.24710655
• SMILES: N1(OCCCC1)Cc1cc(OCC(CN2CCN(CC2)C)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCN(CC1)C)O)CN1CCCCO1
• InChI: InChI=1S/C20H33N3O4/c1-21-8-10-22(11-9-21)15-18(24)16-26-20-13-17(5-6-19(20)25-2)14-23-7-3-4-12-27-23/h5-6,13,18,24H,3-4,7-12,14-16H2,1-2H3
• InChIKey: MUPGKKLVHWZUOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-5-(1,2-oxazinan-2-ylmethyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-[2-methoxy-5-(1,2-oxazinan-2-ylmethyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-[2-methoxy-5-(1,2-oxazinan-2-ylmethyl)phenoxy]-3-(4-methyl-1-piperazinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078741
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7065742
• LogD (pH = 7.4): 0.065866925
• Log P: 0.8535917
• 摩尔折射率: 106.052 cm^3
• 极化性: 41.89572 Å^3
• 极化表面积: 57.64 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: 1.04
• LOG S: -0.13
• 极化表面积: 57.64 Å^2
• 可自由旋转的化学键: 7