N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide

• ChemBase编号: 535462
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C1(C(=O)NCC2Cc3c(OC2)cc(cc3)OC)(N2CCCC2)CCCC1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)C1(CCCC1)N1CCCC1
• InChI: InChI=1S/C21H30N2O3/c1-25-18-7-6-17-12-16(15-26-19(17)13-18)14-22-20(24)21(8-2-3-9-21)23-10-4-5-11-23/h6-7,13,16H,2-5,8-12,14-15H2,1H3,(H,22,24)
• InChIKey: YHUJQOQBQROABO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-1-pyrrolidin-1-ylcyclopentanecarboxamide

理论计算性质

JChem

• 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: 15.310658
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42320064
• LogD (pH = 7.4): 1.2278297
• Log P: 2.7043211
• 摩尔折射率: 101.7208 cm^3
• 极化性: 39.850285 Å^3

Provided by Chembridge

• 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
• Log P: 2.75
• LOG S: -4.16