N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-4-(2,4-dioxoimidazolidin-1-yl)benzamide

• ChemBase编号: 708286
• 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)NCc2cc3c(OCCC3)cc2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C20H19N3O4/c24-18-12-23(20(26)22-18)16-6-4-14(5-7-16)19(25)21-11-13-3-8-17-15(10-13)2-1-9-27-17/h3-8,10H,1-2,9,11-12H2,(H,21,25)(H,22,24,26)
• InChIKey: VYFVIFKKBGLDMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-4-(2,4-dioxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-4-(2,4-dioxoimidazolidin-1-yl)benzamide
• 别名: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-(2,4-dioxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.064496
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5568722
• LogD (pH = 7.4): 1.5477935
• Log P: 1.5569894
• 摩尔折射率: 98.6819 cm^3
• 极化性: 37.222725 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.55
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4