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

• ChemBase编号: 740096
• 分子式: C24H29ClN4O2
• 平均质量: 440.96566
• 单一同位素质量: 440.19790387
• SMILES: c1(c2c(n(n1)CC=C)CCC(N1Cc3c(OCC1)ccc(c3)Cl)C2)C(=O)N1CCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCOc2c(C1)cc(Cl)cc2)C(=O)N1CCCC1
• InChI: InChI=1S/C24H29ClN4O2/c1-2-9-29-21-7-6-19(15-20(21)23(26-29)24(30)27-10-3-4-11-27)28-12-13-31-22-8-5-18(25)14-17(22)16-28/h2,5,8,14,19H,1,3-4,6-7,9-13,15-16H2
• InChIKey: VERZAJFIYUSMPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-[1-(prop-2-en-1-yl)-3-(pyrrolidine-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-(prop-2-en-1-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[1-allyl-3-(1-pyrrolidinylcarbonyl)-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): 2.114418
• LogD (pH = 7.4): 3.5690603
• Log P: 3.7596934
• 摩尔折射率: 134.9865 cm^3
• 极化性: 46.83576 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: 3.3
• LOG S: -5.16
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4