1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(1-ethyl-1H-1,2,4-triazol-3-yl)urea

• ChemBase编号: 725677
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c1(ncn(n1)CC)NC(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: CCn1cnc(n1)NC(=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C15H19N5O2/c1-2-20-10-17-14(19-20)18-15(21)16-9-13-12-6-4-3-5-11(12)7-8-22-13/h3-6,10,13H,2,7-9H2,1H3,(H2,16,18,19,21)
• InChIKey: NJKGBZVWZVCRCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(1-ethyl-1H-1,2,4-triazol-3-yl)urea
• IUPAC传统名: 1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(1-ethyl-1,2,4-triazol-3-yl)urea
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N'-(1-ethyl-1H-1,2,4-triazol-3-yl)urea

理论计算性质

JChem

• Acid pKa: 11.679623
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6551739
• LogD (pH = 7.4): 1.6551526
• Log P: 1.6551743
• 摩尔折射率: 95.9024 cm^3
• 极化性: 30.91094 Å^3
• 极化表面积: 81.07 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: 2
• Log P: 1.92
• LOG S: -3.04
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 4