4-(3-{6-[(dimethylamino)methyl]-1,4-oxazepane-4-carbonyl}phenyl)-2-methylbutan-2-ol

• ChemBase编号: 618444
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)CC(CN(C)C)COCC1
• Canonical SMILES: CN(CC1COCCN(C1)C(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C20H32N2O3/c1-20(2,24)9-8-16-6-5-7-18(12-16)19(23)22-10-11-25-15-17(14-22)13-21(3)4/h5-7,12,17,24H,8-11,13-15H2,1-4H3
• InChIKey: AUKZRMHTSWGFSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5078447
• LogD (pH = 7.4): -0.029134171
• Log P: 1.7881999
• 摩尔折射率: 101.8097 cm^3
• 极化性: 39.130165 Å^3
• 极化表面积: 53.01 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: 0.5
• LOG S: -2.17
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6