N-[3-(cyclohexyloxy)propyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 831139
• 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)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCCCOC1CCCCC1
• InChI: InChI=1S/C20H29NO4/c1-23-18-9-8-15-12-16(14-25-19(15)13-18)20(22)21-10-5-11-24-17-6-3-2-4-7-17/h8-9,13,16-17H,2-7,10-12,14H2,1H3,(H,21,22)
• InChIKey: PQFVZGQPCZHJEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclohexyloxy)propyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[3-(cyclohexyloxy)propyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[3-(cyclohexyloxy)propyl]-7-methoxychromane-3-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 3.12
• LOG S: -4.4
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 96.6229 cm^3
• 极化性: 37.90796 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
• Acid pKa: 15.532862
• 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