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

• ChemBase编号: 413695
• 分子式: C23H29N3O5
• 平均质量: 427.49346
• 单一同位素质量: 427.21072104
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CCN(C(=O)C)CC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C23H29N3O5/c1-17(27)25-9-7-24(8-10-25)14-18-3-5-21-19(13-18)15-26(11-12-30-21)23(28)22-6-4-20(31-22)16-29-2/h3-6,13H,7-12,14-16H2,1-2H3
• InChIKey: CRXWKXFPFDOEPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6208702
• LogD (pH = 7.4): 0.4699146
• Log P: 0.53795034
• 摩尔折射率: 116.7361 cm^3
• 极化性: 44.397675 Å^3
• 极化表面积: 75.46 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: 6
• 质子供体: 0
• Log P: 1.08
• LOG S: -0.23
• 极化表面积: 75.46 Å^2
• 可自由旋转的化学键: 4