4-[5-(methoxymethyl)furan-2-carbonyl]-7-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 486644
• 分子式: C27H32N4O4
• 平均质量: 476.56738
• 单一同位素质量: 476.24235552
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CCN(Cc3ncccc3)CC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C27H32N4O4/c1-33-20-24-6-8-26(35-24)27(32)31-14-15-34-25-7-5-21(16-22(25)18-31)17-29-10-12-30(13-11-29)19-23-4-2-3-9-28-23/h2-9,16H,10-15,17-20H2,1H3
• InChIKey: GLUQCHVSKGLWTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(methoxymethyl)furan-2-carbonyl]-7-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[5-(methoxymethyl)furan-2-carbonyl]-7-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[5-(methoxymethyl)-2-furoyl]-7-{[4-(2-pyridinylmethyl)-1-piperazinyl]methyl}-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): -0.095221095
• LogD (pH = 7.4): 1.5485168
• Log P: 1.8993286
• 摩尔折射率: 134.3984 cm^3
• 极化性: 51.531963 Å^3
• 极化表面积: 71.28 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: 7
• 质子供体: 0
• Log P: 2.29
• LOG S: -1.7
• 极化表面积: 71.28 Å^2
• 可自由旋转的化学键: 6