5-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-ethyl-N-(furan-3-ylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 704529
• 分子式: C25H29ClN4O3
• 平均质量: 468.97576
• 单一同位素质量: 468.19281849
• SMILES: c1(c2c(n(n1)CC)CCC(N1Cc3c(OCC1)ccc(c3)Cl)C2)C(=O)N(Cc1cocc1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCOc2c(C1)cc(Cl)cc2)C(=O)N(Cc1ccoc1)C
• InChI: InChI=1S/C25H29ClN4O3/c1-3-30-22-6-5-20(29-9-11-33-23-7-4-19(26)12-18(23)15-29)13-21(22)24(27-30)25(31)28(2)14-17-8-10-32-16-17/h4,7-8,10,12,16,20H,3,5-6,9,11,13-15H2,1-2H3
• InChIKey: GTDSUHHCPZBTDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-ethyl-N-(furan-3-ylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-ethyl-N-(furan-3-ylmethyl)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-1-ethyl-N-(3-furylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.196404
• LogD (pH = 7.4): 3.6526191
• Log P: 3.8441727
• 摩尔折射率: 140.1574 cm^3
• 极化性: 48.67728 Å^3
• 极化表面积: 63.74 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: 3.6
• LOG S: -4.24
• 极化表面积: 63.74 Å^2
• 可自由旋转的化学键: 4