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

• ChemBase编号: 520698
• 分子式: C24H31ClN4O2
• 平均质量: 442.98154
• 单一同位素质量: 442.21355393
• SMILES: c1(c2c(n(n1)CC)CCC(N1Cc3c(OCC1)ccc(c3)Cl)C2)C(=O)N1CCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCOc2c(C1)cc(Cl)cc2)C(=O)N1CCCCC1
• InChI: InChI=1S/C24H31ClN4O2/c1-2-29-21-8-7-19(28-12-13-31-22-9-6-18(25)14-17(22)16-28)15-20(21)23(26-29)24(30)27-10-4-3-5-11-27/h6,9,14,19H,2-5,7-8,10-13,15-16H2,1H3
• InChIKey: HKQVYKAGRDJWFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-[1-ethyl-3-(piperidine-1-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-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-4-[1-ethyl-3-(1-piperidinylcarbonyl)-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): 2.182038
• LogD (pH = 7.4): 3.6382618
• Log P: 3.8298202
• 摩尔折射率: 135.1734 cm^3
• 极化性: 47.001453 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: 3.43
• LOG S: -5.28
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 2