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

• ChemBase编号: 395426
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NC[C@@H]2Oc3c(CC2)cccc3)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C21H23N3O3/c1-14-6-7-16(12-18(14)24-11-10-22-21(24)26)20(25)23-13-17-9-8-15-4-2-3-5-19(15)27-17/h2-7,12,17H,8-11,13H2,1H3,(H,22,26)(H,23,25)/t17-/m1/s1
• InChIKey: RUKGHOKPFZLFLM-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-4-methyl-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.79807
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5696392
• LogD (pH = 7.4): 2.5696394
• Log P: 2.5696394
• 摩尔折射率: 102.7906 cm^3
• 极化性: 38.890015 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.67
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4