4-(oxolane-2-carbonyl)-7-[(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 847041
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: N1(C(=O)C2OCCC2)Cc2c(OCC1)ccc(c2)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccc1)C1CCCO1
• InChI: InChI=1S/C25H31N3O3/c29-25(24-7-4-15-30-24)28-14-16-31-23-9-8-20(17-21(23)19-28)18-26-10-12-27(13-11-26)22-5-2-1-3-6-22/h1-3,5-6,8-9,17,24H,4,7,10-16,18-19H2
• InChIKey: BAKRMTCRRPUJBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(oxolane-2-carbonyl)-7-[(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(oxolane-2-carbonyl)-7-[(4-phenylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-[(4-phenyl-1-piperazinyl)methyl]-4-(tetrahydro-2-furanylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 19.886457
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.77899104
• LogD (pH = 7.4): 2.4767904
• Log P: 2.9356096
• 摩尔折射率: 122.1971 cm^3
• 极化性: 46.912495 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -2.35
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4