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

• ChemBase编号: 468479
• 分子式: C25H33ClN4O2
• 平均质量: 457.00812
• 单一同位素质量: 456.229204
• SMILES: c1(c2c(n(n1)CC)CCC(N1Cc3c(OCC1)ccc(c3)Cl)C2)C(=O)N1CCCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCOc2c(C1)cc(Cl)cc2)C(=O)N1CCCCCC1
• InChI: InChI=1S/C25H33ClN4O2/c1-2-30-22-9-8-20(29-13-14-32-23-10-7-19(26)15-18(23)17-29)16-21(22)24(27-30)25(31)28-11-5-3-4-6-12-28/h7,10,15,20H,2-6,8-9,11-14,16-17H2,1H3
• InChIKey: VYDCTXRYKASJNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(azepane-1-carbonyl)-1-ethyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]-7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[3-(azepane-1-carbonyl)-1-ethyl-4,5,6,7-tetrahydroindazol-5-yl]-7-chloro-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[3-(1-azepanylcarbonyl)-1-ethyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]-7-chloro-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): 2.6266067
• LogD (pH = 7.4): 4.0828304
• Log P: 4.274389
• 摩尔折射率: 139.7744 cm^3
• 极化性: 48.83943 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: 3.99
• LOG S: -5.3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 2