1-({2-[2-hydroxy-3-(morpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)-1,4-diazepan-5-one

• ChemBase编号: 521833
• 分子式: C20H31N3O5
• 平均质量: 393.47724
• 单一同位素质量: 393.22637111
• SMILES: c1(c(OCC(CN2CCOCC2)O)c(OC)ccc1)CN1CCC(=O)NCC1
• Canonical SMILES: COc1cccc(c1OCC(CN1CCOCC1)O)CN1CCNC(=O)CC1
• InChI: InChI=1S/C20H31N3O5/c1-26-18-4-2-3-16(13-22-7-5-19(25)21-6-8-22)20(18)28-15-17(24)14-23-9-11-27-12-10-23/h2-4,17,24H,5-15H2,1H3,(H,21,25)
• InChIKey: VLEULTJUXMCVQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-[2-hydroxy-3-(morpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-({2-[2-hydroxy-3-(morpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)-1,4-diazepan-5-one
• 别名: 1-{2-[2-hydroxy-3-(4-morpholinyl)propoxy]-3-methoxybenzyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.763023
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.2016509
• LogD (pH = 7.4): -0.6203437
• Log P: -0.27068627
• 摩尔折射率: 106.1171 cm^3
• 极化性: 41.60409 Å^3
• 极化表面积: 83.5 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: 2
• Log P: 0.24
• LOG S: 1.47
• 极化表面积: 83.5 Å^2
• 可自由旋转的化学键: 7