7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 519226
• 分子式: C28H32N4O2S
• 平均质量: 488.64428
• 单一同位素质量: 488.22459728
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CCN(c3ncccc3)CC2)c2c(sc1)CCCC2
• Canonical SMILES: O=C(c1csc2c1CCCC2)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C28H32N4O2S/c33-28(24-20-35-26-6-2-1-5-23(24)26)32-15-16-34-25-9-8-21(17-22(25)19-32)18-30-11-13-31(14-12-30)27-7-3-4-10-29-27/h3-4,7-10,17,20H,1-2,5-6,11-16,18-19H2
• InChIKey: JZYXXJJBNHBYPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-{[4-(2-pyridinyl)-1-piperazinyl]methyl}-4-(4,5,6,7-tetrahydro-1-benzothien-3-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): 3.0724626
• LogD (pH = 7.4): 4.807925
• Log P: 5.0880723
• 摩尔折射率: 141.8106 cm^3
• 极化性: 53.195618 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.38
• LOG S: -5.88
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 4