4-[2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]piperazine-1-carbaldehyde

• ChemBase编号: 323945
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(CC(=O)N2CCN(C=O)CC2)Cc2c(OC(C1)CCCC)cccc2
• Canonical SMILES: CCCCC1CN(CC(=O)N2CCN(CC2)C=O)Cc2c(O1)cccc2
• InChI: InChI=1S/C20H29N3O3/c1-2-3-7-18-14-22(13-17-6-4-5-8-19(17)26-18)15-20(25)23-11-9-21(16-24)10-12-23/h4-6,8,16,18H,2-3,7,9-15H2,1H3
• InChIKey: VCNKFAJXIPBWKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]piperazine-1-carbaldehyde
• IUPAC传统名: 4-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperazine-1-carbaldehyde
• 别名: 4-[(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)acetyl]-1-piperazinecarbaldehyde

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.024259968
• LogD (pH = 7.4): 1.3890866
• Log P: 1.5573891
• 摩尔折射率: 100.7707 cm^3
• 极化性: 39.272087 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.17
• LOG S: -0.41
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3