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

• ChemBase编号: 597897
• 分子式: C20H29NO4
• 平均质量: 347.44856
• 单一同位素质量: 347.20965841
• SMILES: C1(C(=O)NCCCOC2CCCCC2)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCCOC1CCCCC1
• InChI: InChI=1S/C20H29NO4/c1-23-18-10-5-7-15-13-16(14-25-19(15)18)20(22)21-11-6-12-24-17-8-3-2-4-9-17/h5,7,10,16-17H,2-4,6,8-9,11-14H2,1H3,(H,21,22)
• InChIKey: RQIIHKAGPXINBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.544256
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7500007
• LogD (pH = 7.4): 2.7500007
• Log P: 2.7500007
• 摩尔折射率: 96.6229 cm^3
• 极化性: 37.90948 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.42
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 7