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

• ChemBase编号: 722277
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: C(=O)(N1CCCC1)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)N1CCCC1
• InChI: InChI=1S/C16H22N2O3/c1-20-14-5-4-13-8-12(11-21-15(13)9-14)10-17-16(19)18-6-2-3-7-18/h4-5,9,12H,2-3,6-8,10-11H2,1H3,(H,17,19)
• InChIKey: AHHLRGDKONXATO-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]pyrrolidine-1-carboxamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrrolidine-1-carboxamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.04386
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.34378
• LogD (pH = 7.4): 1.3437803
• Log P: 1.3437803
• 摩尔折射率: 80.3089 cm^3
• 极化性: 30.991528 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.35
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3