N-(cyclohex-1-en-1-ylmethyl)-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 447042
• 分子式: C18H23NO3
• 平均质量: 301.38012
• 单一同位素质量: 301.1677936
• SMILES: C1(C(=O)NCC2=CCCCC2)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCC1=CCCCC1
• InChI: InChI=1S/C18H23NO3/c1-21-16-9-5-8-14-10-15(12-22-17(14)16)18(20)19-11-13-6-3-2-4-7-13/h5-6,8-9,15H,2-4,7,10-12H2,1H3,(H,19,20)
• InChIKey: VRQRPOZMUBBRCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-(cyclohex-1-en-1-ylmethyl)-8-methoxychromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.3520565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7244034
• LogD (pH = 7.4): 2.7244034
• Log P: 2.7244034
• 摩尔折射率: 86.2178 cm^3
• 极化性: 33.286865 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.16
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4