N-[(4-fluorophenyl)methyl]-8-methoxy-N-(prop-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 794563
• 分子式: C21H22FNO3
• 平均质量: 355.4026832
• 单一同位素质量: 355.15837179
• SMILES: C1(C(=O)N(Cc2ccc(F)cc2)CC=C)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: C=CCN(C(=O)C1COc2c(C1)cccc2OC)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H22FNO3/c1-3-11-23(13-15-7-9-18(22)10-8-15)21(24)17-12-16-5-4-6-19(25-2)20(16)26-14-17/h3-10,17H,1,11-14H2,2H3
• InChIKey: KSQFHMTWVKIVJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-8-methoxy-N-(prop-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-8-methoxy-N-(prop-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-allyl-N-(4-fluorobenzyl)-8-methoxychromane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7598467
• LogD (pH = 7.4): 3.759847
• Log P: 3.759847
• 摩尔折射率: 98.5882 cm^3
• 极化性: 37.73981 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.23
• LOG S: -5.41
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6