N-[2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 335579
• 分子式: C25H32N4O3
• 平均质量: 436.54658
• 单一同位素质量: 436.2474409
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCCN2Cc3c(OC(C2)CCCC)cccc3)ccc1
• Canonical SMILES: CCCCC1CN(CCNC(=O)c2cccc(c2)N2CCNC2=O)Cc2c(O1)cccc2
• InChI: InChI=1S/C25H32N4O3/c1-2-3-10-22-18-28(17-20-7-4-5-11-23(20)32-22)14-12-26-24(30)19-8-6-9-21(16-19)29-15-13-27-25(29)31/h4-9,11,16,22H,2-3,10,12-15,17-18H2,1H3,(H,26,30)(H,27,31)
• InChIKey: LIXISPNBPGFYTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-[2-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.581441
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2759864
• LogD (pH = 7.4): 2.8394783
• Log P: 3.1101003
• 摩尔折射率: 124.8871 cm^3
• 极化性: 47.92506 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.99
• LOG S: -5.68
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6