N-benzyl-3-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-(2-hydroxyethyl)propanamide

• ChemBase编号: 317937
• 分子式: C27H29FN2O3
• 平均质量: 448.5291632
• 单一同位素质量: 448.21622102
• SMILES: C1(Oc2c(CN(C1)CCC(=O)N(Cc1ccccc1)CCO)cccc2)c1c(F)cccc1
• Canonical SMILES: OCCN(C(=O)CCN1Cc2ccccc2OC(C1)c1ccccc1F)Cc1ccccc1
• InChI: InChI=1S/C27H29FN2O3/c28-24-12-6-5-11-23(24)26-20-29(19-22-10-4-7-13-25(22)33-26)15-14-27(32)30(16-17-31)18-21-8-2-1-3-9-21/h1-13,26,31H,14-20H2
• InChIKey: DMHKJYBCGLXXJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-(2-hydroxyethyl)propanamide
• IUPAC传统名: N-benzyl-3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(2-hydroxyethyl)propanamide
• 别名: N-benzyl-3-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-(2-hydroxyethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.573572
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4243128
• LogD (pH = 7.4): 3.1896577
• Log P: 3.9021652
• 摩尔折射率: 126.8986 cm^3
• 极化性: 49.030045 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 4.85
• LOG S: -4.42
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8