3-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-1-[4-(morpholin-4-ylmethyl)phenyl]urea

• ChemBase编号: 855131
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(nc2c([nH]1)cccc2)C(NC(=O)Nc1ccc(CN2CCOCC2)cc1)C
• Canonical SMILES: O=C(NC(c1nc2c([nH]1)cccc2)C)Nc1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C21H25N5O2/c1-15(20-24-18-4-2-3-5-19(18)25-20)22-21(27)23-17-8-6-16(7-9-17)14-26-10-12-28-13-11-26/h2-9,15H,10-14H2,1H3,(H,24,25)(H2,22,23,27)
• InChIKey: VXVOKHKBZAVZRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-1-[4-(morpholin-4-ylmethyl)phenyl]urea
• IUPAC传统名: 3-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-1-[4-(morpholin-4-ylmethyl)phenyl]urea
• 别名: N-[1-(1H-benzimidazol-2-yl)ethyl]-N'-[4-(morpholin-4-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.398024
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.012046
• LogD (pH = 7.4): 2.3696806
• Log P: 2.476645
• 摩尔折射率: 109.4556 cm^3
• 极化性: 42.790863 Å^3
• 极化表面积: 82.28 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: 3
• Log P: 1.8
• LOG S: -3.5
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 5