7-chloro-4-[3-(morpholine-4-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: 863555
• 分子式: C24H29ClN4O3
• 平均质量: 456.96506
• 单一同位素质量: 456.19281849
• SMILES: c1(c2c(n(n1)CC=C)CCC(N1Cc3c(OCC1)ccc(c3)Cl)C2)C(=O)N1CCOCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCOc2c(C1)cc(Cl)cc2)C(=O)N1CCOCC1
• InChI: InChI=1S/C24H29ClN4O3/c1-2-7-29-21-5-4-19(28-10-13-32-22-6-3-18(25)14-17(22)16-28)15-20(21)23(26-29)24(30)27-8-11-31-12-9-27/h2-3,6,14,19H,1,4-5,7-13,15-16H2
• InChIKey: HJYYRKQMCMEFHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-[3-(morpholine-4-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-(morpholine-4-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-morpholinylcarbonyl)-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): 1.4901605
• LogD (pH = 7.4): 2.9447773
• Log P: 3.1353955
• 摩尔折射率: 136.52 cm^3
• 极化性: 47.54716 Å^3
• 极化表面积: 59.83 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: 2.83
• LOG S: -3.95
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4