3-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]-1-[2-(morpholin-4-ylmethyl)phenyl]urea

• ChemBase编号: 316161
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1c([nH]c2c1ccc(c2)CNC(=O)Nc1c(CN2CCOCC2)cccc1)C
• Canonical SMILES: O=C(Nc1ccccc1CN1CCOCC1)NCc1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C21H25N5O2/c1-15-23-19-7-6-16(12-20(19)24-15)13-22-21(27)25-18-5-3-2-4-17(18)14-26-8-10-28-11-9-26/h2-7,12H,8-11,13-14H2,1H3,(H,23,24)(H2,22,25,27)
• InChIKey: NJVICPHXNTXHQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]-1-[2-(morpholin-4-ylmethyl)phenyl]urea
• IUPAC传统名: 3-[(2-methyl-3H-1,3-benzodiazol-5-yl)methyl]-1-[2-(morpholin-4-ylmethyl)phenyl]urea
• 别名: N-[(2-methyl-1H-benzimidazol-6-yl)methyl]-N'-[2-(morpholin-4-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.484639
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.38863763
• LogD (pH = 7.4): 1.8977672
• Log P: 1.957779
• 摩尔折射率: 110.0754 cm^3
• 极化性: 42.70823 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: 1.2
• LOG S: -2.99
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 5