1-{4-[(4-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}-3-methoxyphenyl)methyl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 759049
• 分子式: C25H41N3O4
• 平均质量: 447.61074
• 单一同位素质量: 447.30970681
• SMILES: N1(C(=O)C)CCN(Cc2cc(c(OCC(CN(C3CCCCC3)C)O)cc2)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OCC(CN(C1CCCCC1)C)O)CN1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C25H41N3O4/c1-20(29)28-13-7-12-27(14-15-28)17-21-10-11-24(25(16-21)31-3)32-19-23(30)18-26(2)22-8-5-4-6-9-22/h10-11,16,22-23,30H,4-9,12-15,17-19H2,1-3H3
• InChIKey: SSFOGFHGCHOPNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079428
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3977864
• LogD (pH = 7.4): -0.71042436
• Log P: 1.9208539
• 摩尔折射率: 127.7096 cm^3
• 极化性: 50.091793 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: 2.15
• LOG S: -1.59
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 8