N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 530650
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCC2Oc3c(OC2)cccc3)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H21N3O4/c1-13-6-7-14(10-16(13)23-9-8-21-20(23)25)19(24)22-11-15-12-26-17-4-2-3-5-18(17)27-15/h2-7,10,15H,8-9,11-12H2,1H3,(H,21,25)(H,22,24)
• InChIKey: FVJYZIRXLDGWNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-methyl-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.797025
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7559859
• LogD (pH = 7.4): 1.7559861
• Log P: 1.7559861
• 摩尔折射率: 99.3742 cm^3
• 极化性: 37.82657 Å^3

Provided by Chembridge

• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.96