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

• ChemBase编号: 658890
• 分子式: C22H37N3O4
• 平均质量: 407.54688
• 单一同位素质量: 407.27840668
• SMILES: N1(C(=O)C)CCN(Cc2cc(c(OCC(CN(C(C)C)C)O)cc2)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OCC(CN(C(C)C)C)O)CN1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C22H37N3O4/c1-17(2)23(4)15-20(27)16-29-21-8-7-19(13-22(21)28-5)14-24-9-6-10-25(12-11-24)18(3)26/h7-8,13,17,20,27H,6,9-12,14-16H2,1-5H3
• InChIKey: LQJNYUTUNFROEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079106
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.3038583
• LogD (pH = 7.4): -1.2619866
• Log P: 0.89496624
• 摩尔折射率: 115.8628 cm^3
• 极化性: 45.296703 Å^3
• 极化表面积: 65.48 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: 1
• Log P: 0.96
• LOG S: -0.62
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 7