4-({4-[(2,3-dimethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-3-ethylpiperazin-2-one

• ChemBase编号: 479797
• 分子式: C25H33N3O4
• 平均质量: 439.54722
• 单一同位素质量: 439.24710655
• SMILES: N1(C(C(=O)NCC1)CC)Cc1cc2CN(Cc3c(c(OC)ccc3)OC)CCOc2cc1
• Canonical SMILES: CCC1C(=O)NCCN1Cc1ccc2c(c1)CN(CCO2)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C25H33N3O4/c1-4-21-25(29)26-10-11-28(21)15-18-8-9-22-20(14-18)17-27(12-13-32-22)16-19-6-5-7-23(30-2)24(19)31-3/h5-9,14,21H,4,10-13,15-17H2,1-3H3,(H,26,29)
• InChIKey: KFOGWBOIUGXXBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.861954
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.68780744
• LogD (pH = 7.4): 2.600383
• Log P: 2.7504523
• 摩尔折射率: 125.029 cm^3
• 极化性: 48.68511 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.83
• LOG S: -0.89
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 4