1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3-(1-methyl-1H-1,2,3-benzotriazol-5-yl)urea

• ChemBase编号: 424393
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1nc2c(n1C)ccc(c2)NC(=O)NCc1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)nnn2C)NCc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C19H21N5O2/c1-19(2)10-13-8-12(4-7-17(13)26-19)11-20-18(25)21-14-5-6-16-15(9-14)22-23-24(16)3/h4-9H,10-11H2,1-3H3,(H2,20,21,25)
• InChIKey: RPOKWJDRCGQHNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3-(1-methyl-1H-1,2,3-benzotriazol-5-yl)urea
• IUPAC传统名: 1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-(1-methyl-1,2,3-benzotriazol-5-yl)urea
• 别名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-N'-(1-methyl-1H-1,2,3-benzotriazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 12.958
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8566375
• LogD (pH = 7.4): 2.85664
• Log P: 2.8566413
• 摩尔折射率: 111.1529 cm^3
• 极化性: 38.367752 Å^3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.05
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 3