1-[2-methyl-3-(1H-pyrrol-1-yl)phenyl]-3-{[1-(morpholin-4-yl)cyclopentyl]methyl}urea

• ChemBase编号: 711841
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(c(n2cccc2)cccc1NC(=O)NCC1(N2CCOCC2)CCCC1)C
• Canonical SMILES: O=C(Nc1cccc(c1C)n1cccc1)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C22H30N4O2/c1-18-19(7-6-8-20(18)25-11-4-5-12-25)24-21(27)23-17-22(9-2-3-10-22)26-13-15-28-16-14-26/h4-8,11-12H,2-3,9-10,13-17H2,1H3,(H2,23,24,27)
• InChIKey: COOLJBYRZPHVSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-3-(1H-pyrrol-1-yl)phenyl]-3-{[1-(morpholin-4-yl)cyclopentyl]methyl}urea
• IUPAC传统名: 1-[2-methyl-3-(pyrrol-1-yl)phenyl]-3-{[1-(morpholin-4-yl)cyclopentyl]methyl}urea
• 别名: N-[2-methyl-3-(1H-pyrrol-1-yl)phenyl]-N'-[(1-morpholin-4-ylcyclopentyl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.596694
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.949006
• LogD (pH = 7.4): 3.4407325
• Log P: 3.6546414
• 摩尔折射率: 122.6844 cm^3
• 极化性: 43.425953 Å^3
• 极化表面积: 58.53 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: 3
• 质子供体: 2
• Log P: 3.32
• LOG S: -4.82
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 5