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

• ChemBase编号: 847169
• 分子式: C19H21FN2O3
• 平均质量: 344.3800432
• 单一同位素质量: 344.15362076
• SMILES: C(=O)(NCC1Cc2c(OC1)cc(cc2)OC)NCc1ccc(F)cc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C19H21FN2O3/c1-24-17-7-4-15-8-14(12-25-18(15)9-17)11-22-19(23)21-10-13-2-5-16(20)6-3-13/h2-7,9,14H,8,10-12H2,1H3,(H2,21,22,23)
• InChIKey: LWFQZUDVGMNPRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.943155
• 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: 35.45621 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: 2.95
• LOG S: -4.23
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 5