3-[1-(cyclohex-1-en-1-yl)ethyl]-1-{4-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}urea

• ChemBase编号: 771404
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: C(=O)(NC(C1=CCCCC1)C)Nc1ccc(OCC(=O)N2CCOCC2)cc1
• Canonical SMILES: O=C(NC(C1=CCCCC1)C)Nc1ccc(cc1)OCC(=O)N1CCOCC1
• InChI: InChI=1S/C21H29N3O4/c1-16(17-5-3-2-4-6-17)22-21(26)23-18-7-9-19(10-8-18)28-15-20(25)24-11-13-27-14-12-24/h5,7-10,16H,2-4,6,11-15H2,1H3,(H2,22,23,26)
• InChIKey: ANHFAETYOXTDRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclohex-1-en-1-yl)ethyl]-1-{4-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}urea
• IUPAC传统名: 3-[1-(cyclohex-1-en-1-yl)ethyl]-1-{4-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}urea
• 别名: N-(1-cyclohex-1-en-1-ylethyl)-N'-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.1225
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0465403
• LogD (pH = 7.4): 2.0465403
• Log P: 2.0465403
• 摩尔折射率: 108.6691 cm^3
• 极化性: 41.178555 Å^3
• 极化表面积: 79.9 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: 2.46
• LOG S: -4.13
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6