1-[(3-fluorophenyl)methyl]-3-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]urea

• ChemBase编号: 354317
• 分子式: C19H21FN2O3
• 平均质量: 344.3800432
• 单一同位素质量: 344.15362076
• SMILES: O1c2c(CC(C1)CNC(=O)NCc1cc(F)ccc1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)NCc1cccc(c1)F
• InChI: InChI=1S/C19H21FN2O3/c1-24-17-7-3-5-15-8-14(12-25-18(15)17)11-22-19(23)21-10-13-4-2-6-16(20)9-13/h2-7,9,14H,8,10-12H2,1H3,(H2,21,22,23)
• InChIKey: KXHDKJNJVMWGGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-3-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]urea
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-3-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]urea
• 别名: N-(3-fluorobenzyl)-N'-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.943757
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5814817
• LogD (pH = 7.4): 2.5814817
• Log P: 2.5814817
• 摩尔折射率: 92.7002 cm^3
• 极化性: 35.45769 Å^3
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.26
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 5