10-methoxy-5-[3-(morpholine-4-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 504408
• 分子式: C26H36N4O4
• 平均质量: 468.58844
• 单一同位素质量: 468.27365565
• SMILES: c1(c2c(n(n1)CCC)CCC(N1Cc3c(OCCC1)c(OC)ccc3)C2)C(=O)N1CCOCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCCOc2c(C1)cccc2OC)C(=O)N1CCOCC1
• InChI: InChI=1S/C26H36N4O4/c1-3-10-30-22-9-8-20(17-21(22)24(27-30)26(31)28-12-15-33-16-13-28)29-11-5-14-34-25-19(18-29)6-4-7-23(25)32-2/h4,6-7,20H,3,5,8-18H2,1-2H3
• InChIKey: MVSSQJXAYXTLBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-methoxy-5-[3-(morpholine-4-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 10-methoxy-5-[3-(morpholine-4-carbonyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-yl]-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 10-methoxy-5-[3-(4-morpholinylcarbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.14549378
• LogD (pH = 7.4): 1.6256558
• Log P: 2.5817199
• 摩尔折射率: 143.1537 cm^3
• 极化性: 50.199394 Å^3
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.72
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 2