N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-(2,4-dioxoimidazolidin-1-yl)benzamide

• ChemBase编号: 737996
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCC2c3c(CCO2)cccc3)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C20H19N3O4/c24-18-12-23(20(26)22-18)15-7-5-14(6-8-15)19(25)21-11-17-16-4-2-1-3-13(16)9-10-27-17/h1-8,17H,9-12H2,(H,21,25)(H,22,24,26)
• InChIKey: GKITUWCBTXCFTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-(2,4-dioxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-(2,4-dioxoimidazolidin-1-yl)benzamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-(2,4-dioxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2827665
• LogD (pH = 7.4): 1.2736877
• Log P: 1.2828836
• 摩尔折射率: 98.3314 cm^3
• 极化性: 37.234985 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.064496

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.84
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4