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

• ChemBase编号: 319305
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: N1(C(=O)C2CCOCC2)Cc2c(OCC1)ccc(c2)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccc1)C1CCOCC1
• InChI: InChI=1S/C26H33N3O3/c30-26(22-8-15-31-16-9-22)29-14-17-32-25-7-6-21(18-23(25)20-29)19-27-10-12-28(13-11-27)24-4-2-1-3-5-24/h1-7,18,22H,8-17,19-20H2
• InChIKey: LXAWSUSBDFNNNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(oxane-4-carbonyl)-7-[(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(oxane-4-carbonyl)-7-[(4-phenylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-[(4-phenyl-1-piperazinyl)methyl]-4-(tetrahydro-2H-pyran-4-ylcarbonyl)-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): 0.75636196
• LogD (pH = 7.4): 2.4541621
• Log P: 2.9129832
• 摩尔折射率: 127.2081 cm^3
• 极化性: 48.75475 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: 1.38
• LOG S: -2.77
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4