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

• ChemBase编号: 518781
• 分子式: C30H30N4O3
• 平均质量: 494.5842
• 单一同位素质量: 494.23179084
• SMILES: N1(C(=O)c2ccc(c3occc3)cc2)Cc2c(OCC1)ccc(c2)CN1CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccco1)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C30H30N4O3/c35-30(25-9-7-24(8-10-25)27-4-3-18-36-27)34-17-19-37-28-11-6-23(20-26(28)22-34)21-32-13-15-33(16-14-32)29-5-1-2-12-31-29/h1-12,18,20H,13-17,19,21-22H2
• InChIKey: AECNNFRCZIUAOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(furan-2-yl)benzoyl]-7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[4-(furan-2-yl)benzoyl]-7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[4-(2-furyl)benzoyl]-7-{[4-(2-pyridinyl)-1-piperazinyl]methyl}-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): 2.414799
• LogD (pH = 7.4): 4.1502614
• Log P: 4.430409
• 摩尔折射率: 144.8116 cm^3
• 极化性: 55.88829 Å^3
• 极化表面积: 62.05 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: 5
• 质子供体: 0
• Log P: 4.3
• LOG S: -5.84
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 5