1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)urea

• ChemBase编号: 384514
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(c(nn(c1C)C)OC)NC(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: COc1nn(c(c1NC(=O)NCC1OCCc2c1cccc2)C)C
• InChI: InChI=1S/C17H22N4O3/c1-11-15(16(23-3)20-21(11)2)19-17(22)18-10-14-13-7-5-4-6-12(13)8-9-24-14/h4-7,14H,8-10H2,1-3H3,(H2,18,19,22)
• InChIKey: LSGRXWXBQOHFOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)urea
• IUPAC传统名: 1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(3-methoxy-1,5-dimethylpyrazol-4-yl)urea
• 别名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-N'-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)urea

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.405933
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9424347
• LogD (pH = 7.4): 1.9420406
• Log P: 1.9424475
• 摩尔折射率: 103.9601 cm^3
• 极化性: 34.224792 Å^3
• 极化表面积: 77.41 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.35
• 极化表面积: 77.41 Å^2