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

• ChemBase编号: 390332
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: C1(C(=O)NCC2Cc3c(OC2)c(OC)ccc3)(N2CCCC2)CCCCC1
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)C1(CCCCC1)N1CCCC1
• InChI: InChI=1S/C22H32N2O3/c1-26-19-9-7-8-18-14-17(16-27-20(18)19)15-23-21(25)22(10-3-2-4-11-22)24-12-5-6-13-24/h7-9,17H,2-6,10-16H2,1H3,(H,23,25)
• InChIKey: GTNXBJDLKKLELC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-(pyrrolidin-1-yl)cyclohexane-1-carboxamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-(pyrrolidin-1-yl)cyclohexane-1-carboxamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-1-pyrrolidin-1-ylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.363612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.08409308
• LogD (pH = 7.4): 1.4769956
• Log P: 3.1488898
• 摩尔折射率: 106.3218 cm^3
• 极化性: 41.69315 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.77
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5