3-[2-(morpholin-4-ylmethyl)phenyl]-1-[3-(phenylsulfanyl)propyl]urea

• ChemBase编号: 656819
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: C(=O)(Nc1c(CN2CCOCC2)cccc1)NCCCSc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1CN1CCOCC1)NCCCSc1ccccc1
• InChI: InChI=1S/C21H27N3O2S/c25-21(22-11-6-16-27-19-8-2-1-3-9-19)23-20-10-5-4-7-18(20)17-24-12-14-26-15-13-24/h1-5,7-10H,6,11-17H2,(H2,22,23,25)
• InChIKey: IIZOYJAVPORZPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(morpholin-4-ylmethyl)phenyl]-1-[3-(phenylsulfanyl)propyl]urea
• IUPAC传统名: 3-[2-(morpholin-4-ylmethyl)phenyl]-1-[3-(phenylsulfanyl)propyl]urea
• 别名: N-[2-(morpholin-4-ylmethyl)phenyl]-N'-[3-(phenylthio)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.113809
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4195967
• LogD (pH = 7.4): 3.1826582
• Log P: 3.2101028
• 摩尔折射率: 113.8741 cm^3
• 极化性: 43.361378 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.48
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8