3-tert-butyl-1-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]urea

• ChemBase编号: 528833
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: C(=O)(NC(C)(C)C)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)NC(C)(C)C
• InChI: InChI=1S/C16H24N2O3/c1-16(2,3)18-15(19)17-9-11-7-12-5-6-13(20-4)8-14(12)21-10-11/h5-6,8,11H,7,9-10H2,1-4H3,(H2,17,18,19)
• InChIKey: BVDOJDBFBOPSOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-tert-butyl-1-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]urea
• IUPAC传统名: 3-tert-butyl-1-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]urea
• 别名: N-(tert-butyl)-N'-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 14.738881
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7682661
• LogD (pH = 7.4): 1.7682663
• Log P: 1.7682663
• 摩尔折射率: 81.6768 cm^3
• 极化性: 31.714682 Å^3
• 极化表面积: 59.59 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: 3
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.34
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 4