3-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-1-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]urea

• ChemBase编号: 689144
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1nc2c(n1C)ccc(c2)NC(=O)NCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(Nc1ccc2c(c1)nnn2C)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C19H22N6O/c1-24-18-9-8-15(13-16(18)22-23-24)21-19(26)20-10-12-25-11-4-6-14-5-2-3-7-17(14)25/h2-3,5,7-9,13H,4,6,10-12H2,1H3,(H2,20,21,26)
• InChIKey: AKAAAPNXODTJCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-1-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]urea
• IUPAC传统名: 1-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-3-(1-methyl-1,2,3-benzotriazol-5-yl)urea
• 别名: N-[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]-N'-(1-methyl-1H-1,2,3-benzotriazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 12.980159
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9005172
• LogD (pH = 7.4): 2.9464023
• Log P: 2.947021
• 摩尔折射率: 114.1387 cm^3
• 极化性: 38.838314 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.83
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 4