3-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]propanamide

• ChemBase编号: 348285
• 分子式: C24H29FN4O2
• 平均质量: 424.5110632
• 单一同位素质量: 424.22745441
• SMILES: n1c([nH]c2c1cc(cc2)F)CNC(=O)CCN1Cc2c(OC(C1)CCCC)cccc2
• Canonical SMILES: CCCCC1CN(CCC(=O)NCc2nc3c([nH]2)ccc(c3)F)Cc2c(O1)cccc2
• InChI: InChI=1S/C24H29FN4O2/c1-2-3-7-19-16-29(15-17-6-4-5-8-22(17)31-19)12-11-24(30)26-14-23-27-20-10-9-18(25)13-21(20)28-23/h4-6,8-10,13,19H,2-3,7,11-12,14-16H2,1H3,(H,26,30)(H,27,28)
• InChIKey: DVFUYSQONUZYAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]propanamide
• IUPAC传统名: 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]propanamide
• 别名: 3-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[(5-fluoro-1H-benzimidazol-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.538194
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.78848374
• LogD (pH = 7.4): 2.6311822
• Log P: 3.7720103
• 摩尔折射率: 117.8091 cm^3
• 极化性: 46.82083 Å^3
• 极化表面积: 70.25 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: 4.94
• LOG S: -5.63
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6