1-(6-methoxy-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-3-methyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea

• ChemBase编号: 449870
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)Nc1cc2[nH]c(=O)[nH]c2cc1OC)C
• Canonical SMILES: COc1cc2[nH]c(=O)[nH]c2cc1NC(=O)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C18H22N6O3/c1-24(9-15-10-5-3-4-6-11(10)22-23-15)18(26)21-14-7-12-13(8-16(14)27-2)20-17(25)19-12/h7-8H,3-6,9H2,1-2H3,(H,21,26)(H,22,23)(H2,19,20,25)
• InChIKey: NEIITDZHCGPVCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methoxy-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-3-methyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea
• IUPAC传统名: 1-(6-methoxy-2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)-3-methyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea
• 别名: N'-(6-methoxy-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.721222
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.6656199
• LogD (pH = 7.4): 1.6657108
• Log P: 1.6657319
• 摩尔折射率: 105.0826 cm^3
• 极化性: 37.08742 Å^3
• 极化表面积: 111.38 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: 4
• 质子供体: 4
• Log P: 2.06
• LOG S: -3.66
• 极化表面积: 118.9 Å^2
• 可自由旋转的化学键: 4