1-[5-(azepan-1-ylmethyl)-2-methoxyphenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol

• ChemBase编号: 658353
• 分子式: C23H39N3O3
• 平均质量: 405.57406
• 单一同位素质量: 405.29914212
• SMILES: N1(CC(COc2c(ccc(c2)CN2CCCCCC2)OC)O)CCN(CCC1)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCN(CC1)C)O)CN1CCCCCC1
• InChI: InChI=1S/C23H39N3O3/c1-24-10-7-13-26(15-14-24)18-21(27)19-29-23-16-20(8-9-22(23)28-2)17-25-11-5-3-4-6-12-25/h8-9,16,21,27H,3-7,10-15,17-19H2,1-2H3
• InChIKey: XYRNNKJOJCYYNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(azepan-1-ylmethyl)-2-methoxyphenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
• IUPAC传统名: 1-[5-(azepan-1-ylmethyl)-2-methoxyphenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
• 别名: 1-[5-(1-azepanylmethyl)-2-methoxyphenoxy]-3-(4-methyl-1,4-diazepan-1-yl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078859
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.29727
• LogD (pH = 7.4): -1.0010386
• Log P: 2.1896238
• 摩尔折射率: 119.1672 cm^3
• 极化性: 46.72984 Å^3
• 极化表面积: 48.41 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: 2.28
• LOG S: -1.04
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 7