1-(3-{4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl}phenyl)imidazolidin-2-one

• ChemBase编号: 456361
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CCC(CN(C)C)(O)CCC2)ccc1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)c1cccc(c1)N1CCNC1=O)C
• InChI: InChI=1S/C19H28N4O3/c1-21(2)14-19(26)7-4-10-22(11-8-19)17(24)15-5-3-6-16(13-15)23-12-9-20-18(23)25/h3,5-6,13,26H,4,7-12,14H2,1-2H3,(H,20,25)
• InChIKey: UYTPQLYXQANHGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(3-{4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl}phenyl)imidazolidin-2-one
• 别名: 1-[3-({4-[(dimethylamino)methyl]-4-hydroxy-1-azepanyl}carbonyl)phenyl]-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 14.343844
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4061224
• LogD (pH = 7.4): -1.8973666
• Log P: -0.13054423
• 摩尔折射率: 100.7907 cm^3
• 极化性: 38.296318 Å^3
• 极化表面积: 76.12 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: 2
• Log P: -1.41
• LOG S: -1.93
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 4