4-{[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)carbamoyl]amino}-N-(2-methoxyethyl)benzamide

• ChemBase编号: 389662
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: C(=O)(Nc1ccc(C(=O)NCCOC)cc1)NCc1cc2c(OCCC2)cc1
• Canonical SMILES: COCCNC(=O)c1ccc(cc1)NC(=O)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C21H25N3O4/c1-27-12-10-22-20(25)16-5-7-18(8-6-16)24-21(26)23-14-15-4-9-19-17(13-15)3-2-11-28-19/h4-9,13H,2-3,10-12,14H2,1H3,(H,22,25)(H2,23,24,26)
• InChIKey: WEFFRWDWKGHWLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)carbamoyl]amino}-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 4-{[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)carbamoyl]amino}-N-(2-methoxyethyl)benzamide
• 别名: 4-({[(3,4-dihydro-2H-chromen-6-ylmethyl)amino]carbonyl}amino)-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.952981
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1796863
• LogD (pH = 7.4): 2.1796854
• Log P: 2.1796865
• 摩尔折射率: 108.4994 cm^3
• 极化性: 40.39368 Å^3
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.61
• LOG S: -4.22
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 7