1-[3-(azepane-1-carbonyl)phenyl]-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

• ChemBase编号: 403448
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: C1(=O)N(CCNC(=O)Nc2cc(C(=O)N3CCCCCC3)ccc2)CCN1
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)N1CCCCCC1)NCCN1CCNC1=O
• InChI: InChI=1S/C19H27N5O3/c25-17(23-10-3-1-2-4-11-23)15-6-5-7-16(14-15)22-18(26)20-8-12-24-13-9-21-19(24)27/h5-7,14H,1-4,8-13H2,(H,21,27)(H2,20,22,26)
• InChIKey: MYBWAVISRUCCFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(azepane-1-carbonyl)phenyl]-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• IUPAC传统名: 1-[3-(azepane-1-carbonyl)phenyl]-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• 别名: N-[3-(azepan-1-ylcarbonyl)phenyl]-N'-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.041852
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.6581582
• LogD (pH = 7.4): 0.65815747
• Log P: 0.65815836
• 摩尔折射率: 104.0039 cm^3
• 极化性: 38.524563 Å^3
• 极化表面积: 93.78 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: 3
• 质子供体: 3
• Log P: 0.92
• LOG S: -2.71
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 5