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

• ChemBase编号: 421051
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: c1(n(ccn1)C)CN1CC(OCC1)CCNC(=O)NC1CCCC1
• Canonical SMILES: O=C(NC1CCCC1)NCCC1OCCN(C1)Cc1nccn1C
• InChI: InChI=1S/C17H29N5O2/c1-21-9-8-18-16(21)13-22-10-11-24-15(12-22)6-7-19-17(23)20-14-4-2-3-5-14/h8-9,14-15H,2-7,10-13H2,1H3,(H2,19,20,23)
• InChIKey: PCWKEJWBOJXEFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.99509
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.387225
• LogD (pH = 7.4): 0.23845543
• Log P: 0.26093662
• 摩尔折射率: 92.7695 cm^3
• 极化性: 35.96482 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.49
• LOG S: -2.06
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6