7-chloro-4-[3-(4-methylpiperazine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 548520
• 分子式: C25H32ClN5O2
• 平均质量: 470.00688
• 单一同位素质量: 469.22445297
• SMILES: c1(c2c(n(n1)CC=C)CCC(N1Cc3c(OCC1)ccc(c3)Cl)C2)C(=O)N1CCN(CC1)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCOc2c(C1)cc(Cl)cc2)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C25H32ClN5O2/c1-3-8-31-22-6-5-20(30-13-14-33-23-7-4-19(26)15-18(23)17-30)16-21(22)24(27-31)25(32)29-11-9-28(2)10-12-29/h3-4,7,15,20H,1,5-6,8-14,16-17H2,2H3
• InChIKey: DQLOQVFEWYPALO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-[3-(4-methylpiperazine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-chloro-4-[3-(4-methylpiperazine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-{1-allyl-3-[(4-methyl-1-piperazinyl)carbonyl]-4,5,6,7-tetrahydro-1H-indazol-5-yl}-7-chloro-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): 0.37371257
• LogD (pH = 7.4): 2.938058
• Log P: 3.2010155
• 摩尔折射率: 143.4956 cm^3
• 极化性: 50.20284 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.22
• LOG S: -3.56
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 4