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

• ChemBase编号: 703037
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c1(c2c(n(n1)C)CCC(N1Cc3c(OCC1)cccc3)C2)C(=O)N1CCCCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)N1CCOc2c(C1)cccc2)C)N1CCCCCC1
• InChI: InChI=1S/C24H32N4O2/c1-26-21-11-10-19(28-14-15-30-22-9-5-4-8-18(22)17-28)16-20(21)23(25-26)24(29)27-12-6-2-3-7-13-27/h4-5,8-9,19H,2-3,6-7,10-17H2,1H3
• InChIKey: BUXWIRXXXZTIFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(azepane-1-carbonyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[3-(azepane-1-carbonyl)-1-methyl-4,5,6,7-tetrahydroindazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[3-(1-azepanylcarbonyl)-1-methyl-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): 0.9428468
• LogD (pH = 7.4): 2.6929457
• Log P: 3.3135362
• 摩尔折射率: 130.221 cm^3
• 极化性: 45.129684 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.6
• LOG S: -4.18
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 2