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

• ChemBase编号: 519908
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C1(C(=O)NCC2(N3CCCC3)CCCC2)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCC1(CCCC1)N1CCCC1
• InChI: InChI=1S/C21H30N2O3/c1-25-18-8-6-7-16-13-17(14-26-19(16)18)20(24)22-15-21(9-2-3-10-21)23-11-4-5-12-23/h6-8,17H,2-5,9-15H2,1H3,(H,22,24)
• InChIKey: ALMOMPWLTCOAPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 0.6043757
• Log P: 2.6406584
• 摩尔折射率: 101.5627 cm^3
• 极化性: 39.851738 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.533331
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.72785836

Provided by Chembridge

• Log P: 2.74
• LOG S: -4.15
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1