3-ethyl-4-({4-[(4-fluoro-3-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazin-2-one

• ChemBase编号: 377491
• 分子式: C24H30FN3O3
• 平均质量: 427.5117032
• 单一同位素质量: 427.22712006
• SMILES: N1(C(C(=O)NCC1)CC)Cc1cc2CN(Cc3cc(c(cc3)F)OC)CCOc2cc1
• Canonical SMILES: CCC1C(=O)NCCN1Cc1ccc2c(c1)CN(CCO2)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C24H30FN3O3/c1-3-21-24(29)26-8-9-28(21)15-17-5-7-22-19(12-17)16-27(10-11-31-22)14-18-4-6-20(25)23(13-18)30-2/h4-7,12-13,21H,3,8-11,14-16H2,1-2H3,(H,26,29)
• InChIKey: ANDWZMXYHIPBDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-4-({4-[(4-fluoro-3-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazin-2-one
• IUPAC传统名: 3-ethyl-4-({4-[(4-fluoro-3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperazin-2-one
• 别名: 3-ethyl-4-{[4-(4-fluoro-3-methoxybenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.861954
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1422576
• LogD (pH = 7.4): 2.9340594
• Log P: 3.0508254
• 摩尔折射率: 118.7822 cm^3
• 极化性: 45.824364 Å^3
• 极化表面积: 54.04 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: 5
• 质子供体: 1
• Log P: 4.17
• LOG S: -1.26
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4