1-[5-(azepan-1-ylmethyl)-2-methoxyphenoxy]-3-(diethylamino)propan-2-ol

• ChemBase编号: 471399
• 分子式: C21H36N2O3
• 平均质量: 364.52214
• 单一同位素质量: 364.27259302
• SMILES: c1(OCC(CN(CC)CC)O)c(ccc(c1)CN1CCCCCC1)OC
• Canonical SMILES: CCN(CC(COc1cc(ccc1OC)CN1CCCCCC1)O)CC
• InChI: InChI=1S/C21H36N2O3/c1-4-22(5-2)16-19(24)17-26-21-14-18(10-11-20(21)25-3)15-23-12-8-6-7-9-13-23/h10-11,14,19,24H,4-9,12-13,15-17H2,1-3H3
• InChIKey: MJEWKUVKTQENNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(azepan-1-ylmethyl)-2-methoxyphenoxy]-3-(diethylamino)propan-2-ol
• IUPAC传统名: 1-[5-(azepan-1-ylmethyl)-2-methoxyphenoxy]-3-(diethylamino)propan-2-ol
• 别名: 1-[5-(1-azepanylmethyl)-2-methoxyphenoxy]-3-(diethylamino)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079083
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4446344
• LogD (pH = 7.4): -0.33925056
• Log P: 2.9961603
• 摩尔折射率: 107.7489 cm^3
• 极化性: 42.249146 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.72
• LOG S: -1.84
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6