2-methyl-4-{3-[4-(oxolane-2-carbonyl)-1,4-diazepane-1-carbonyl]phenyl}butan-2-ol

• ChemBase编号: 842048
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: C(=O)(N1CCN(C(=O)C2OCCC2)CCC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C22H32N2O4/c1-22(2,27)10-9-17-6-3-7-18(16-17)20(25)23-11-5-12-24(14-13-23)21(26)19-8-4-15-28-19/h3,6-7,16,19,27H,4-5,8-15H2,1-2H3
• InChIKey: UCXQGDRRTSBCSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385112
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5118757
• LogD (pH = 7.4): 1.5118759
• Log P: 1.5118759
• 摩尔折射率: 109.0851 cm^3
• 极化性: 41.782085 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.48
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5