7-chloro-4-[3-(piperidine-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: 614110
• 分子式: C25H31ClN4O2
• 平均质量: 454.99224
• 单一同位素质量: 454.21355393
• SMILES: c1(c2c(n(n1)CC=C)CCC(N1Cc3c(OCC1)ccc(c3)Cl)C2)C(=O)N1CCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCOc2c(C1)cc(Cl)cc2)C(=O)N1CCCCC1
• InChI: InChI=1S/C25H31ClN4O2/c1-2-10-30-22-8-7-20(29-13-14-32-23-9-6-19(26)15-18(23)17-29)16-21(22)24(27-30)25(31)28-11-4-3-5-12-28/h2,6,9,15,20H,1,3-5,7-8,10-14,16-17H2
• InChIKey: SOBHTZATNFYASK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-[3-(piperidine-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-(piperidine-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-(1-piperidinylcarbonyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5589867
• LogD (pH = 7.4): 4.013629
• Log P: 4.2042623
• 摩尔折射率: 139.5875 cm^3
• 极化性: 48.674316 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 3.85
• LOG S: -5.5
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4