1-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-3-[2-(pyrrolidin-1-yl)ethyl]urea

• ChemBase编号: 567251
• 分子式: C18H25ClN4O3
• 平均质量: 380.8691
• 单一同位素质量: 380.16151836
• SMILES: C(=O)(N1CCOCC1)c1cc(NC(=O)NCCN2CCCC2)c(cc1)Cl
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)C(=O)N1CCOCC1)NCCN1CCCC1
• InChI: InChI=1S/C18H25ClN4O3/c19-15-4-3-14(17(24)23-9-11-26-12-10-23)13-16(15)21-18(25)20-5-8-22-6-1-2-7-22/h3-4,13H,1-2,5-12H2,(H2,20,21,25)
• InChIKey: PKGYWEVRVMEKAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-3-[2-(pyrrolidin-1-yl)ethyl]urea
• IUPAC传统名: 1-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-3-[2-(pyrrolidin-1-yl)ethyl]urea
• 别名: N-[2-chloro-5-(morpholin-4-ylcarbonyl)phenyl]-N'-(2-pyrrolidin-1-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 12.028772
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6425065
• LogD (pH = 7.4): 0.11336824
• Log P: 1.2090653
• 摩尔折射率: 102.8056 cm^3
• 极化性: 38.456665 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.54
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5