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

• ChemBase编号: 842810
• 分子式: C24H31ClN4O2S
• 平均质量: 475.04654
• 单一同位素质量: 474.18562493
• SMILES: c1(c2c(n(n1)CCC)CCC(N1Cc3c(OCC1)ccc(c3)Cl)C2)C(=O)N1CCSCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCOc2c(C1)cc(Cl)cc2)C(=O)N1CCSCC1
• InChI: InChI=1S/C24H31ClN4O2S/c1-2-7-29-21-5-4-19(28-8-11-31-22-6-3-18(25)14-17(22)16-28)15-20(21)23(26-29)24(30)27-9-12-32-13-10-27/h3,6,14,19H,2,4-5,7-13,15-16H2,1H3
• InChIKey: UMLWNHCFGMFCJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-[1-propyl-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-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-4-[1-propyl-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): 2.2155113
• LogD (pH = 7.4): 3.6716354
• Log P: 3.863135
• 摩尔折射率: 142.9155 cm^3
• 极化性: 50.06738 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 3.66
• LOG S: -5.65
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 2