3-[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)amino]-N-(3-fluorophenyl)propanamide

• ChemBase编号: 531331
• 分子式: C19H21FN2O2
• 平均质量: 328.3806432
• 单一同位素质量: 328.15870614
• SMILES: C(=O)(Nc1cc(F)ccc1)CCNCc1cc2c(OCCC2)cc1
• Canonical SMILES: O=C(Nc1cccc(c1)F)CCNCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C19H21FN2O2/c20-16-4-1-5-17(12-16)22-19(23)8-9-21-13-14-6-7-18-15(11-14)3-2-10-24-18/h1,4-7,11-12,21H,2-3,8-10,13H2,(H,22,23)
• InChIKey: BXQSXRKQOJEQHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)amino]-N-(3-fluorophenyl)propanamide
• IUPAC传统名: 3-[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)amino]-N-(3-fluorophenyl)propanamide
• 别名: 3-[(3,4-dihydro-2H-chromen-6-ylmethyl)amino]-N-(3-fluorophenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.5938635
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.09444323
• LogD (pH = 7.4): 1.5366673
• Log P: 3.1503804
• 摩尔折射率: 92.9575 cm^3
• 极化性: 35.057114 Å^3
• 极化表面积: 50.36 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: 3
• 质子供体: 2
• Log P: 3.67
• LOG S: -4.73
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 6