N-[2-(2-chlorophenoxy)ethyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 854168
• 分子式: C19H20ClNO4
• 平均质量: 361.8194
• 单一同位素质量: 361.10808581
• SMILES: C1(C(=O)NCCOc2c(Cl)cccc2)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCOc1ccccc1Cl
• InChI: InChI=1S/C19H20ClNO4/c1-23-17-8-4-5-13-11-14(12-25-18(13)17)19(22)21-9-10-24-16-7-3-2-6-15(16)20/h2-8,14H,9-12H2,1H3,(H,21,22)
• InChIKey: IDEXZEAFLYPPRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chlorophenoxy)ethyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[2-(2-chlorophenoxy)ethyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[2-(2-chlorophenoxy)ethyl]-8-methoxy-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.464919
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1858401
• LogD (pH = 7.4): 3.1858401
• Log P: 3.1858401
• 摩尔折射率: 95.0568 cm^3
• 极化性: 37.230206 Å^3
• 极化表面积: 56.79 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: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.59
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 6