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

• ChemBase编号: 333326
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: C(=O)(N1CCOCC1)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)N1CCOCC1
• InChI: InChI=1S/C16H22N2O4/c1-20-14-3-2-13-8-12(11-22-15(13)9-14)10-17-16(19)18-4-6-21-7-5-18/h2-3,9,12H,4-8,10-11H2,1H3,(H,17,19)
• InChIKey: CGJQHAPPSBGDIS-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]morpholine-4-carboxamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]morpholine-4-carboxamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.932281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7194822
• LogD (pH = 7.4): 0.7194823
• Log P: 0.71948236
• 摩尔折射率: 81.8424 cm^3
• 极化性: 31.708042 Å^3
• 极化表面积: 60.03 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: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.62
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 3