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

• ChemBase编号: 753000
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)Nc1cc2c(OCCO2)cc1)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCC2)C)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H22N4O3/c1-22(11-15-13-4-2-3-5-14(13)20-21-15)18(23)19-12-6-7-16-17(10-12)25-9-8-24-16/h6-7,10H,2-5,8-9,11H2,1H3,(H,19,23)(H,20,21)
• InChIKey: VMFJQJUWGUPYMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.538494
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1642604
• LogD (pH = 7.4): 2.1643705
• Log P: 2.1643722
• 摩尔折射率: 95.64 cm^3
• 极化性: 35.403034 Å^3
• 极化表面积: 79.48 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: 2.61
• LOG S: -3.93
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 3