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

• ChemBase编号: 446666
• 分子式: C24H32N4OS
• 平均质量: 424.60208
• 单一同位素质量: 424.22968266
• SMILES: N1(Cc2c(OCC1)ccc(c2)CN1CCN(c2ncccc2)CC1)C1CCSCC1
• Canonical SMILES: S1CCC(CC1)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C24H32N4OS/c1-2-8-25-24(3-1)27-11-9-26(10-12-27)18-20-4-5-23-21(17-20)19-28(13-14-29-23)22-6-15-30-16-7-22/h1-5,8,17,22H,6-7,9-16,18-19H2
• InChIKey: QQGIBJQOLFXTQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-4-(thian-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-4-(thian-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-{[4-(2-pyridinyl)-1-piperazinyl]methyl}-4-(tetrahydro-2H-thiopyran-4-yl)-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): -1.0778618
• LogD (pH = 7.4): 2.1650283
• Log P: 3.4945283
• 摩尔折射率: 126.7959 cm^3
• 极化性: 48.713528 Å^3
• 极化表面积: 31.84 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: 2.78
• LOG S: -3.74
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 4