1-[3-(cyclopentyloxy)phenyl]-3-[3-(morpholin-4-yl)propyl]urea

• ChemBase编号: 377445
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C(=O)(Nc1cc(OC2CCCC2)ccc1)NCCCN1CCOCC1
• Canonical SMILES: O=C(Nc1cccc(c1)OC1CCCC1)NCCCN1CCOCC1
• InChI: InChI=1S/C19H29N3O3/c23-19(20-9-4-10-22-11-13-24-14-12-22)21-16-5-3-8-18(15-16)25-17-6-1-2-7-17/h3,5,8,15,17H,1-2,4,6-7,9-14H2,(H2,20,21,23)
• InChIKey: JFCDPAXDKNZCDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(cyclopentyloxy)phenyl]-3-[3-(morpholin-4-yl)propyl]urea
• IUPAC传统名: 1-[3-(cyclopentyloxy)phenyl]-3-[3-(morpholin-4-yl)propyl]urea
• 别名: N-[3-(cyclopentyloxy)phenyl]-N'-(3-morpholin-4-ylpropyl)urea

理论计算性质

JChem

• Acid pKa: 13.158702
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.68110925
• LogD (pH = 7.4): 2.0220053
• Log P: 2.1582212
• 摩尔折射率: 99.3298 cm^3
• 极化性: 38.040577 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.8
• LOG S: -4.12
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7