N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide

• ChemBase编号: 684182
• 分子式: C15H17N3O4
• 平均质量: 303.31318
• 单一同位素质量: 303.12190604
• SMILES: N1(C(=O)NCC1=O)CC(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C15H17N3O4/c19-13(9-18-14(20)8-17-15(18)21)16-7-11-6-5-10-3-1-2-4-12(10)22-11/h1-4,11H,5-9H2,(H,16,19)(H,17,21)/t11-/m1/s1
• InChIKey: VRCNFQBCHAYNSP-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• IUPAC传统名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• 别名: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-2-(2,5-dioxo-1-imidazolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.833119
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.14355399
• LogD (pH = 7.4): -0.14356963
• Log P: -0.1435538
• 摩尔折射率: 76.8793 cm^3
• 极化性: 29.755898 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: 0.0
• LOG S: -2.72
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4