N-[2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 373145
• 分子式: C23H28N4O4
• 平均质量: 424.49282
• 单一同位素质量: 424.2110554
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCCN2Cc3c(OC(C2)C)cc(cc3)OC)ccc1
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CCNC(=O)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C23H28N4O4/c1-16-14-26(15-18-6-7-20(30-2)13-21(18)31-16)10-8-24-22(28)17-4-3-5-19(12-17)27-11-9-25-23(27)29/h3-7,12-13,16H,8-11,14-15H2,1-2H3,(H,24,28)(H,25,29)
• InChIKey: QIECGRYSMNYXLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-[2-(8-methoxy-2-methyl-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: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.23503219
• LogD (pH = 7.4): 1.4461598
• Log P: 1.5407693
• 摩尔折射率: 117.6243 cm^3
• 极化性: 44.933712 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.35
• LOG S: -4.55
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 5