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

• ChemBase编号: 530710
• 分子式: C25H32ClN3O4
• 平均质量: 473.99228
• 单一同位素质量: 473.2081342
• SMILES: c1(c(cc(c(c1)OC)OC)Cl)CN1Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1
• Canonical SMILES: COc1cc(CN2CCOc3c(C2)cc(cc3)CN2CCN(CC2)C(=O)C)c(cc1OC)Cl
• InChI: InChI=1S/C25H32ClN3O4/c1-18(30)29-8-6-27(7-9-29)15-19-4-5-23-21(12-19)17-28(10-11-33-23)16-20-13-24(31-2)25(32-3)14-22(20)26/h4-5,12-14H,6-11,15-17H2,1-3H3
• InChIKey: QBZKFDKVUFCYEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-({4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethanone
• 别名: 7-[(4-acetyl-1-piperazinyl)methyl]-4-(2-chloro-4,5-dimethoxybenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8666565
• LogD (pH = 7.4): 2.5166523
• Log P: 2.6140323
• 摩尔折射率: 130.3027 cm^3
• 极化性: 50.560158 Å^3
• 极化表面积: 54.48 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: 6
• 质子供体: 0
• Log P: 3.5
• LOG S: -0.48
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 4