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

• ChemBase编号: 485518
• 分子式: C20H33N3O4
• 平均质量: 379.49372
• 单一同位素质量: 379.24710655
• SMILES: C1(=O)NCCN(Cc2cc(c(OCC(CN(C(C)C)C)O)cc2)OC)CC1
• Canonical SMILES: COc1cc(ccc1OCC(CN(C(C)C)C)O)CN1CCNC(=O)CC1
• InChI: InChI=1S/C20H33N3O4/c1-15(2)22(3)13-17(24)14-27-18-6-5-16(11-19(18)26-4)12-23-9-7-20(25)21-8-10-23/h5-6,11,15,17,24H,7-10,12-14H2,1-4H3,(H,21,25)
• InChIKey: HRNXBUBKWZALEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.764754
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.6977715
• LogD (pH = 7.4): -1.5643748
• Log P: 0.7211972
• 摩尔折射率: 106.21 cm^3
• 极化性: 41.616913 Å^3
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.04
• LOG S: -3.31
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 9