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

• ChemBase编号: 540379
• 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)NC[C@@H]2Oc3c(CC2)cccc3)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C20H19N3O4/c24-18-12-23(20(26)22-18)15-8-5-14(6-9-15)19(25)21-11-16-10-7-13-3-1-2-4-17(13)27-16/h1-6,8-9,16H,7,10-12H2,(H,21,25)(H,22,24,26)/t16-/m1/s1
• InChIKey: FZOZEAWCOGJKIQ-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-4-(2,4-dioxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-4-(2,4-dioxoimidazolidin-1-yl)benzamide
• 别名: N-[(2R)-3,4-dihydro-2H-chromen-2-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): 1.693887
• LogD (pH = 7.4): 1.6848084
• Log P: 1.6940043
• 摩尔折射率: 97.8285 cm^3
• 极化性: 37.22727 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: 1.66
• LOG S: -3.28
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4