N-benzyl-5-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 597171
• 分子式: C28H34N4O3
• 平均质量: 474.59456
• 单一同位素质量: 474.26309097
• SMILES: c1(c2c(n(n1)C)CCC(N1Cc3c(OCCC1)c(OC)ccc3)C2)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C28H34N4O3/c1-30(18-20-9-5-4-6-10-20)28(33)26-23-17-22(13-14-24(23)31(2)29-26)32-15-8-16-35-27-21(19-32)11-7-12-25(27)34-3/h4-7,9-12,22H,8,13-19H2,1-3H3
• InChIKey: XSZJQAYGYVYUKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-benzyl-5-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-benzyl-5-(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.91639847
• LogD (pH = 7.4): 2.6874275
• Log P: 3.645363
• 摩尔折射率: 149.4192 cm^3
• 极化性: 52.444313 Å^3
• 极化表面积: 59.83 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: 6
• 质子供体: 0
• Log P: 3.47
• LOG S: -4.7
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4