N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanamide

• ChemBase编号: 320344
• 分子式: C22H26N2O5
• 平均质量: 398.45224
• 单一同位素质量: 398.18417194
• SMILES: N1(C(=O)COc2c1cccc2)CCC(=O)N(Cc1cc(OCC)ccc1)CCO
• Canonical SMILES: OCCN(C(=O)CCN1C(=O)COc2c1cccc2)Cc1cccc(c1)OCC
• InChI: InChI=1S/C22H26N2O5/c1-2-28-18-7-5-6-17(14-18)15-23(12-13-25)21(26)10-11-24-19-8-3-4-9-20(19)29-16-22(24)27/h3-9,14,25H,2,10-13,15-16H2,1H3
• InChIKey: ILCKQJXHDXNOIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanamide
• IUPAC传统名: N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-3-(3-oxo-2H-1,4-benzoxazin-4-yl)propanamide
• 别名: N-(3-ethoxybenzyl)-N-(2-hydroxyethyl)-3-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.573572
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2075933
• LogD (pH = 7.4): 1.2075933
• Log P: 1.2075933
• 摩尔折射率: 108.4573 cm^3
• 极化性: 42.000687 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.51
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 9