N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetamide

• ChemBase编号: 426563
• 分子式: C21H22N2O5
• 平均质量: 382.40978
• 单一同位素质量: 382.15287181
• SMILES: n1(c(=O)oc2c1cc(cc2)C)CC(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)Cn1c(=O)oc2c1cc(C)cc2
• InChI: InChI=1S/C21H22N2O5/c1-13-3-6-18-17(7-13)23(21(25)28-18)11-20(24)22-10-14-8-15-4-5-16(26-2)9-19(15)27-12-14/h3-7,9,14H,8,10-12H2,1-2H3,(H,22,24)
• InChIKey: UUDHDKBGBQVLQN-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]-2-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)acetamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-(5-methyl-2-oxo-1,3-benzoxazol-3(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.7333765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2346194
• LogD (pH = 7.4): 2.2346194
• Log P: 2.2346194
• 摩尔折射率: 102.16 cm^3
• 极化性: 39.416885 Å^3
• 极化表面积: 77.1 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: 5
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.26
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5