7-chloro-4-[1-ethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 610986
• 分子式: C23H29ClN4O2S
• 平均质量: 461.01996
• 单一同位素质量: 460.16997487
• SMILES: c1(c2c(n(n1)CC)CCC(N1Cc3c(OCC1)ccc(c3)Cl)C2)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCOc2c(C1)cc(Cl)cc2)C(=O)N1CCSCC1
• InChI: InChI=1S/C23H29ClN4O2S/c1-2-28-20-5-4-18(27-7-10-30-21-6-3-17(24)13-16(21)15-27)14-19(20)22(25-28)23(29)26-8-11-31-12-9-26/h3,6,13,18H,2,4-5,7-12,14-15H2,1H3
• InChIKey: FEOZJJFQLOKETE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-[1-ethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-chloro-4-[1-ethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-4-[1-ethyl-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.692845
• LogD (pH = 7.4): 3.1490598
• Log P: 3.340613
• 摩尔折射率: 138.3915 cm^3
• 极化性: 48.230335 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.13
• LOG S: -5.21
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 2