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

• ChemBase编号: 552753
• 分子式: C25H34ClN5O2
• 平均质量: 472.02276
• 单一同位素质量: 471.24010303
• SMILES: c1(c2c(n(n1)CC)CCC(N1Cc3c(OCC1)ccc(c3)Cl)C2)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCOc2c(C1)cc(Cl)cc2)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C25H34ClN5O2/c1-3-31-22-7-6-20(30-13-14-33-23-8-5-19(26)15-18(23)17-30)16-21(22)24(27-31)25(32)29-10-4-9-28(2)11-12-29/h5,8,15,20H,3-4,6-7,9-14,16-17H2,1-2H3
• InChIKey: GROKIOYOCMEPPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-[1-ethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-chloro-4-[1-ethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-4-{1-ethyl-3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9156769
• LogD (pH = 7.4): 2.23505
• Log P: 2.8865333
• 摩尔折射率: 143.9469 cm^3
• 极化性: 50.368134 Å^3
• 极化表面积: 53.84 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: 6
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.46
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 2