7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-(1,2,5-thiadiazole-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 469257
• 分子式: C25H28N4O3S
• 平均质量: 464.57982
• 单一同位素质量: 464.18821178
• SMILES: N1(C(=O)c2nsnc2)Cc2c(OCC1)ccc(c2)CN1CCC(CC1)OCc1ccccc1
• Canonical SMILES: O=C(c1nsnc1)N1CCOc2c(C1)cc(cc2)CN1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C25H28N4O3S/c30-25(23-15-26-33-27-23)29-12-13-31-24-7-6-20(14-21(24)17-29)16-28-10-8-22(9-11-28)32-18-19-4-2-1-3-5-19/h1-7,14-15,22H,8-13,16-18H2
• InChIKey: QADSVBZYZHXARP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-(1,2,5-thiadiazole-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-(1,2,5-thiadiazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-{[4-(benzyloxy)-1-piperidinyl]methyl}-4-(1,2,5-thiadiazol-3-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.22841345
• LogD (pH = 7.4): 1.987429
• Log P: 3.0618732
• 摩尔折射率: 130.0716 cm^3
• 极化性: 49.158733 Å^3
• 极化表面积: 67.79 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: 6
• 质子供体: 0
• Log P: 3.56
• LOG S: -3.65
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 6