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

• ChemBase编号: 386288
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: n1(nccc1)c1ccc(C(=O)NCCN2Cc3c(OC(C2)C)cc(cc3)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CCNC(=O)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C23H26N4O3/c1-17-15-26(16-19-6-9-21(29-2)14-22(19)30-17)13-11-24-23(28)18-4-7-20(8-5-18)27-12-3-10-25-27/h3-10,12,14,17H,11,13,15-16H2,1-2H3,(H,24,28)
• InChIKey: GHNFJNRDEUYAJT-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]-4-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-(pyrazol-1-yl)benzamide
• 别名: N-[2-(8-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-4-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.372623
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4471266
• LogD (pH = 7.4): 2.6999967
• Log P: 2.806206
• 摩尔折射率: 116.4027 cm^3
• 极化性: 44.86799 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 4.04
• LOG S: -4.69
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5