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

• ChemBase编号: 320798
• 分子式: C21H35N3O4
• 平均质量: 393.5203
• 单一同位素质量: 393.26275662
• SMILES: c1(c(cc(cc1)OC)OCC(CN1CCN(CC1)C)O)CN1CCCOCC1
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)CN1CCOCCC1
• InChI: InChI=1S/C21H35N3O4/c1-22-7-9-24(10-8-22)16-19(25)17-28-21-14-20(26-2)5-4-18(21)15-23-6-3-12-27-13-11-23/h4-5,14,19,25H,3,6-13,15-17H2,1-2H3
• InChIKey: QQCQXFIZNGJTII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078901
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.8233166
• LogD (pH = 7.4): -0.44434333
• Log P: 0.67618847
• 摩尔折射率: 111.4987 cm^3
• 极化性: 43.735077 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: 7
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.05
• 极化表面积: 57.64 Å^2
• 可自由旋转的化学键: 8