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

• ChemBase编号: 506322
• 分子式: C24H26N4O2S
• 平均质量: 434.55384
• 单一同位素质量: 434.17764709
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CCN(CC2)c2ccccc2)ncsc1
• Canonical SMILES: O=C(c1cscn1)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C24H26N4O2S/c29-24(22-17-31-18-25-22)28-12-13-30-23-7-6-19(14-20(23)16-28)15-26-8-10-27(11-9-26)21-4-2-1-3-5-21/h1-7,14,17-18H,8-13,15-16H2
• InChIKey: YLRCDPAWHWZZCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-phenylpiperazin-1-yl)methyl]-4-(1,3-thiazole-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-[(4-phenylpiperazin-1-yl)methyl]-4-(1,3-thiazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-[(4-phenyl-1-piperazinyl)methyl]-4-(1,3-thiazol-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): 1.2341949
• LogD (pH = 7.4): 2.9319887
• Log P: 3.3907948
• 摩尔折射率: 123.9643 cm^3
• 极化性: 46.750175 Å^3
• 极化表面积: 48.91 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: 2.7
• LOG S: -3.3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 4