3-[4-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)phenyl]prop-2-yn-1-ol

• ChemBase编号: 504156
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(CC(CN(C)C)COCC1)Cc1ccc(C#CCO)cc1
• Canonical SMILES: OCC#Cc1ccc(cc1)CN1CCOCC(C1)CN(C)C
• InChI: InChI=1S/C18H26N2O2/c1-19(2)12-18-14-20(9-11-22-15-18)13-17-7-5-16(6-8-17)4-3-10-21/h5-8,18,21H,9-15H2,1-2H3
• InChIKey: RWOSGADOEIWGJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)phenyl]prop-2-yn-1-ol
• IUPAC传统名: 3-[4-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)phenyl]prop-2-yn-1-ol
• 别名: 3-[4-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)phenyl]prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.118007
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2643366
• LogD (pH = 7.4): -0.86710995
• Log P: 1.4750668
• 摩尔折射率: 88.6995 cm^3
• 极化性: 34.958187 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.45
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6