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

• ChemBase编号: 459113
• 分子式: C29H29FN4O2
• 平均质量: 484.5645632
• 单一同位素质量: 484.22745441
• SMILES: n1c([nH]c2c1cc(cc2)F)C1CCN(C(=O)CN2Cc3c(OC(C2)c2ccccc2)cccc3)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCN(CC1)C(=O)CN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C29H29FN4O2/c30-23-10-11-24-25(16-23)32-29(31-24)21-12-14-34(15-13-21)28(35)19-33-17-22-8-4-5-9-26(22)36-27(18-33)20-6-2-1-3-7-20/h1-11,16,21,27H,12-15,17-19H2,(H,31,32)
• InChIKey: XUDNWYYWRRHJPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.831947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4179347
• LogD (pH = 7.4): 4.102358
• Log P: 4.3098063
• 摩尔折射率: 136.4417 cm^3
• 极化性: 53.845165 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: 4.93
• LOG S: -6.62
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4