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

• ChemBase编号: 656374
• 分子式: C18H19NO2
• 平均质量: 281.34896
• 单一同位素质量: 281.14157885
• SMILES: C(=O)(c1cc(CC2Cc3c(OC2)cccc3)ccc1)NC
• Canonical SMILES: CNC(=O)c1cccc(c1)CC1COc2c(C1)cccc2
• InChI: InChI=1S/C18H19NO2/c1-19-18(20)16-7-4-5-13(10-16)9-14-11-15-6-2-3-8-17(15)21-12-14/h2-8,10,14H,9,11-12H2,1H3,(H,19,20)
• InChIKey: MYFDKXHKHBQRPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.968728
• 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: 31.757158 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