4-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-N-methylbenzamide

• ChemBase编号: 539843
• 分子式: C18H19NO2
• 平均质量: 281.34896
• 单一同位素质量: 281.14157885
• SMILES: C(=O)(c1ccc(CC2Cc3c(OC2)cccc3)cc1)NC
• Canonical SMILES: CNC(=O)c1ccc(cc1)CC1COc2c(C1)cccc2
• InChI: InChI=1S/C18H19NO2/c1-19-18(20)15-8-6-13(7-9-15)10-14-11-16-4-2-3-5-17(16)21-12-14/h2-9,14H,10-12H2,1H3,(H,19,20)
• InChIKey: PTQHHUQSAYKGQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-N-methylbenzamide
• IUPAC传统名: 4-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-N-methylbenzamide
• 别名: 4-(3,4-dihydro-2H-chromen-3-ylmethyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.111448
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3176932
• LogD (pH = 7.4): 3.3176935
• Log P: 3.3176935
• 摩尔折射率: 83.5745 cm^3
• 极化性: 31.757122 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.17
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 3