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

• ChemBase编号: 555181
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: C1(=O)NCCN(Cc2cc(c(OCC(CN3CCCC3)O)cc2)OC)CC1
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCCC1)O)CN1CCNC(=O)CC1
• InChI: InChI=1S/C20H31N3O4/c1-26-19-12-16(13-23-10-6-20(25)21-7-11-23)4-5-18(19)27-15-17(24)14-22-8-2-3-9-22/h4-5,12,17,24H,2-3,6-11,13-15H2,1H3,(H,21,25)
• InChIKey: PZQJZWHOZVEFOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.764674
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.8578124
• LogD (pH = 7.4): -1.5205507
• Log P: 0.35361165
• 摩尔折射率: 104.5836 cm^3
• 极化性: 40.892517 Å^3
• 极化表面积: 74.27 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: 2
• Log P: 0.23
• LOG S: -3.46
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 8