5-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 334323
• 分子式: C22H27ClN4O2
• 平均质量: 414.92838
• 单一同位素质量: 414.1822538
• SMILES: c1(c2c(n(n1)CC=C)CCC(N1Cc3c(OCC1)ccc(c3)Cl)C2)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCOc2c(C1)cc(Cl)cc2)C(=O)N(C)C
• InChI: InChI=1S/C22H27ClN4O2/c1-4-9-27-19-7-6-17(13-18(19)21(24-27)22(28)25(2)3)26-10-11-29-20-8-5-16(23)12-15(20)14-26/h4-5,8,12,17H,1,6-7,9-11,13-14H2,2-3H3
• InChIKey: HTAZYVAYLIGHPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-allyl-5-(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7085202
• LogD (pH = 7.4): 3.163226
• Log P: 3.353896
• 摩尔折射率: 127.4455 cm^3
• 极化性: 43.88288 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: 2.48
• LOG S: -4.39
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4