3-(1,2-diethyl-1H-1,3-benzodiazol-5-yl)-1-[2-methoxy-1-(pyridin-2-yl)ethyl]-1-methylurea

• ChemBase编号: 511733
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n1c(n(c2c1cc(NC(=O)N(C(c1ncccc1)COC)C)cc2)CC)CC
• Canonical SMILES: COCC(N(C(=O)Nc1ccc2c(c1)nc(n2CC)CC)C)c1ccccn1
• InChI: InChI=1S/C21H27N5O2/c1-5-20-24-17-13-15(10-11-18(17)26(20)6-2)23-21(27)25(3)19(14-28-4)16-9-7-8-12-22-16/h7-13,19H,5-6,14H2,1-4H3,(H,23,27)
• InChIKey: VNBFEOJEJGDBRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-diethyl-1H-1,3-benzodiazol-5-yl)-1-[2-methoxy-1-(pyridin-2-yl)ethyl]-1-methylurea
• IUPAC传统名: 3-(1,2-diethyl-1,3-benzodiazol-5-yl)-1-[2-methoxy-1-(pyridin-2-yl)ethyl]-1-methylurea
• 别名: N'-(1,2-diethyl-1H-benzimidazol-5-yl)-N-(2-methoxy-1-pyridin-2-ylethyl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 12.832849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1938162
• LogD (pH = 7.4): 2.7523818
• Log P: 2.768359
• 摩尔折射率: 109.7368 cm^3
• 极化性: 42.77321 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -2.56
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7