1-{[1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-4-hydroxyazepan-4-yl]methyl}-3,3-dimethylurea

• ChemBase编号: 399637
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CCC(CNC(=O)N(C)C)(O)CCC1
• Canonical SMILES: CN(C(=O)NCC1(O)CCCN(CC1)C(=O)c1c(C)[nH]c(c1C)C(=O)C)C
• InChI: InChI=1S/C19H30N4O4/c1-12-15(13(2)21-16(12)14(3)24)17(25)23-9-6-7-19(27,8-10-23)11-20-18(26)22(4)5/h21,27H,6-11H2,1-5H3,(H,20,26)
• InChIKey: WDQDNOZUWPYHNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-4-hydroxyazepan-4-yl]methyl}-3,3-dimethylurea
• IUPAC传统名: 1-{[1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-4-hydroxyazepan-4-yl]methyl}-3,3-dimethylurea
• 别名: N'-({1-[(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)carbonyl]-4-hydroxy-4-azepanyl}methyl)-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 12.464645
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5633862
• LogD (pH = 7.4): -0.56338924
• Log P: -0.5633859
• 摩尔折射率: 104.282 cm^3
• 极化性: 38.857643 Å^3
• 极化表面积: 105.74 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: 3
• Log P: -0.2
• LOG S: -3.1
• 极化表面积: 105.74 Å^2
• 可自由旋转的化学键: 4