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

• ChemBase编号: 537821
• 分子式: C21H34N2O4
• 平均质量: 378.50566
• 单一同位素质量: 378.25185758
• SMILES: c1(c(OCC(CN2CCOCC2)O)c(OC)ccc1)CN1CCCCCC1
• Canonical SMILES: COc1cccc(c1OCC(CN1CCOCC1)O)CN1CCCCCC1
• InChI: InChI=1S/C21H34N2O4/c1-25-20-8-6-7-18(15-22-9-4-2-3-5-10-22)21(20)27-17-19(24)16-23-11-13-26-14-12-23/h6-8,19,24H,2-5,9-17H2,1H3
• InChIKey: MCHWMCSMJKQSEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078601
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9493814
• LogD (pH = 7.4): 0.7665214
• Log P: 2.064044
• 摩尔折射率: 107.3262 cm^3
• 极化性: 42.208946 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: 2.36
• LOG S: -2.97
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 8