8-methoxy-N-{[1-(methoxymethyl)cyclopentyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 390202
• 分子式: C19H27NO4
• 平均质量: 333.42198
• 单一同位素质量: 333.19400835
• SMILES: C1(C(=O)NCC2(COC)CCCC2)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COCC1(CCCC1)CNC(=O)C1COc2c(C1)cccc2OC
• InChI: InChI=1S/C19H27NO4/c1-22-13-19(8-3-4-9-19)12-20-18(21)15-10-14-6-5-7-16(23-2)17(14)24-11-15/h5-7,15H,3-4,8-13H2,1-2H3,(H,20,21)
• InChIKey: FITNUCDVYVKLJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-{[1-(methoxymethyl)cyclopentyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-{[1-(methoxymethyl)cyclopentyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-{[1-(methoxymethyl)cyclopentyl]methyl}chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.473479
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3478165
• LogD (pH = 7.4): 2.3478167
• Log P: 2.3478167
• 摩尔折射率: 91.7678 cm^3
• 极化性: 36.0707 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: 2.25
• LOG S: -3.55
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 6