4-[3-(2,4-dimethyl-1,4-diazepane-1-carbonyl)phenyl]-2-methylbutan-2-ol

• ChemBase编号: 688976
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)C(CN(CCC1)C)C
• Canonical SMILES: CN1CCCN(C(C1)C)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C19H30N2O2/c1-15-14-20(4)11-6-12-21(15)18(22)17-8-5-7-16(13-17)9-10-19(2,3)23/h5,7-8,13,15,23H,6,9-12,14H2,1-4H3
• InChIKey: YHVFKCCCOBHIIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2,4-dimethyl-1,4-diazepane-1-carbonyl)phenyl]-2-methylbutan-2-ol
• IUPAC传统名: 4-[3-(2,4-dimethyl-1,4-diazepane-1-carbonyl)phenyl]-2-methylbutan-2-ol
• 别名: 4-{3-[(2,4-dimethyl-1,4-diazepan-1-yl)carbonyl]phenyl}-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.38363227
• LogD (pH = 7.4): 1.3904976
• Log P: 2.2579243
• 摩尔折射率: 95.493 cm^3
• 极化性: 36.59873 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.87
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4