methyl 4-{[(3,4-dihydro-2H-1-benzopyran-3-yl)amino]methyl}benzoate

• ChemBase编号: 621617
• 分子式: C18H19NO3
• 平均质量: 297.34836
• 单一同位素质量: 297.13649347
• SMILES: O1c2c(CC(NCc3ccc(C(=O)OC)cc3)C1)cccc2
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC1COc2c(C1)cccc2
• InChI: InChI=1S/C18H19NO3/c1-21-18(20)14-8-6-13(7-9-14)11-19-16-10-15-4-2-3-5-17(15)22-12-16/h2-9,16,19H,10-12H2,1H3
• InChIKey: GYQMTMSBNJZUSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(3,4-dihydro-2H-1-benzopyran-3-yl)amino]methyl}benzoate
• IUPAC传统名: methyl 4-[(3,4-dihydro-2H-1-benzopyran-3-ylamino)methyl]benzoate
• 别名: methyl 4-[(3,4-dihydro-2H-chromen-3-ylamino)methyl]benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.22650424
• LogD (pH = 7.4): 1.6750128
• Log P: 3.278777
• 摩尔折射率: 84.8633 cm^3
• 极化性: 33.10021 Å^3
• 极化表面积: 47.56 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: 4
• 质子供体: 1
• Log P: 3.44
• LOG S: -3.57
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4