(4-{6-[(dimethylamino)methyl]-1,4-oxazepane-4-carbonyl}phenyl)methanol

• ChemBase编号: 687160
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: N1(C(=O)c2ccc(cc2)CO)CC(CN(C)C)COCC1
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1CCOCC(C1)CN(C)C
• InChI: InChI=1S/C16H24N2O3/c1-17(2)9-14-10-18(7-8-21-12-14)16(20)15-5-3-13(11-19)4-6-15/h3-6,14,19H,7-12H2,1-2H3
• InChIKey: MJNMILPWPLCCRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{6-[(dimethylamino)methyl]-1,4-oxazepane-4-carbonyl}phenyl)methanol
• IUPAC传统名: (4-{6-[(dimethylamino)methyl]-1,4-oxazepane-4-carbonyl}phenyl)methanol
• 别名: [4-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}carbonyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.891288
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9382262
• LogD (pH = 7.4): -1.4595157
• Log P: 0.3578184
• 摩尔折射率: 83.3967 cm^3
• 极化性: 31.840225 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.04
• LOG S: -1.75
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4