1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one

• ChemBase编号: 844443
• 分子式: C25H29FN4O2
• 平均质量: 436.5217632
• 单一同位素质量: 436.22745441
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)CCN2Cc3c(OC(C2)C)cccc3)CCCC1
• Canonical SMILES: CC1CN(CCC(=O)N2CCCCC2c2nc3c([nH]2)ccc(c3)F)Cc2c(O1)cccc2
• InChI: InChI=1S/C25H29FN4O2/c1-17-15-29(16-18-6-2-3-8-23(18)32-17)13-11-24(31)30-12-5-4-7-22(30)25-27-20-10-9-19(26)14-21(20)28-25/h2-3,6,8-10,14,17,22H,4-5,7,11-13,15-16H2,1H3,(H,27,28)
• InChIKey: CDGNBWWVLIWAKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one
• IUPAC传统名: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
• 别名: 4-{3-[2-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]-3-oxopropyl}-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 11.467548
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8907752
• LogD (pH = 7.4): 2.7442372
• Log P: 3.646349
• 摩尔折射率: 120.8671 cm^3
• 极化性: 47.933594 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.25
• LOG S: -5.48
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4