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

• ChemBase编号: 376511
• 分子式: C20H32N2O5
• 平均质量: 380.47848
• 单一同位素质量: 380.23112213
• SMILES: N1(Cc2cc(c(OCC(CN3CCOCC3)O)cc2)OC)CCCOCC1
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCOCC1)O)CN1CCCOCC1
• InChI: InChI=1S/C20H32N2O5/c1-24-20-13-17(14-21-5-2-9-25-10-6-21)3-4-19(20)27-16-18(23)15-22-7-11-26-12-8-22/h3-4,13,18,23H,2,5-12,14-16H2,1H3
• InChIKey: DQOFJQWQPABZAK-UHFFFAOYSA-N

名称和登记号

名称

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

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): -2.5927064
• LogD (pH = 7.4): 0.10689521
• Log P: 0.61056846
• 摩尔折射率: 104.5231 cm^3
• 极化性: 41.07215 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: 1.46
• LOG S: -2.21
• 极化表面积: 63.63 Å^2
• 可自由旋转的化学键: 8