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

• ChemBase编号: 419584
• 分子式: C27H30FN3O4
• 平均质量: 479.5432032
• 单一同位素质量: 479.22203468
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CCN(c3ccc(cc3)F)CC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C27H30FN3O4/c1-33-19-24-7-9-26(35-24)27(32)31-14-15-34-25-8-2-20(16-21(25)18-31)17-29-10-12-30(13-11-29)23-5-3-22(28)4-6-23/h2-9,16H,10-15,17-19H2,1H3
• InChIKey: QWSWIQUOJAALBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-4-[5-(methoxymethyl)furan-2-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-4-[5-(methoxymethyl)furan-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-{[4-(4-fluorophenyl)-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): 1.3259324
• LogD (pH = 7.4): 2.9745827
• Log P: 3.3448782
• 摩尔折射率: 133.1798 cm^3
• 极化性: 49.883354 Å^3
• 极化表面积: 58.39 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: 5
• 质子供体: 0
• Log P: 3.24
• LOG S: -3.53
• 极化表面积: 58.39 Å^2
• 可自由旋转的化学键: 5