1-[2-methoxy-4-(morpholin-4-ylmethyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 659598
• 分子式: C19H30N2O5
• 平均质量: 366.4519
• 单一同位素质量: 366.21547207
• SMILES: N1(Cc2cc(c(OCC(CN3CCOCC3)O)cc2)OC)CCOCC1
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCOCC1)O)CN1CCOCC1
• InChI: InChI=1S/C19H30N2O5/c1-23-19-12-16(13-20-4-8-24-9-5-20)2-3-18(19)26-15-17(22)14-21-6-10-25-11-7-21/h2-3,12,17,22H,4-11,13-15H2,1H3
• InChIKey: MGIVOCOTCMEFQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-4-(morpholin-4-ylmethyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-[2-methoxy-4-(morpholin-4-ylmethyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-[2-methoxy-4-(4-morpholinylmethyl)phenoxy]-3-(4-morpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.07862
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3052808
• LogD (pH = 7.4): 0.46875444
• Log P: 0.55060875
• 摩尔折射率: 99.6577 cm^3
• 极化性: 39.234722 Å^3
• 极化表面积: 63.63 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: 7
• 质子供体: 1
• Log P: 0.81
• LOG S: 0.25
• 极化表面积: 63.63 Å^2
• 可自由旋转的化学键: 7