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

• ChemBase编号: 368340
• 分子式: C26H29N3O3S
• 平均质量: 463.59176
• 单一同位素质量: 463.1929628
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CCC(CC2)OCc2ccccc2)ncsc1
• Canonical SMILES: O=C(c1cscn1)N1CCOc2c(C1)cc(cc2)CN1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C26H29N3O3S/c30-26(24-18-33-19-27-24)29-12-13-31-25-7-6-21(14-22(25)16-29)15-28-10-8-23(9-11-28)32-17-20-4-2-1-3-5-20/h1-7,14,18-19,23H,8-13,15-17H2
• InChIKey: ABFFHOQXHIICHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-(1,3-thiazole-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-(1,3-thiazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-{[4-(benzyloxy)-1-piperidinyl]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): 0.5047542
• LogD (pH = 7.4): 2.26377
• Log P: 3.3382142
• 摩尔折射率: 130.5038 cm^3
• 极化性: 49.98104 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 3.15
• LOG S: -3.94
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6