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

• ChemBase编号: 363991
• 分子式: C22H27ClN4O2S
• 平均质量: 446.99338
• 单一同位素质量: 446.1543248
• SMILES: c1(c2c(n(n1)C)CCC(N1Cc3c(OCC1)ccc(c3)Cl)C2)C(=O)N1CCSCC1
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C1CCc2c(C1)c(nn2C)C(=O)N1CCSCC1
• InChI: InChI=1S/C22H27ClN4O2S/c1-25-19-4-3-17(27-6-9-29-20-5-2-16(23)12-15(20)14-27)13-18(19)21(24-25)22(28)26-7-10-30-11-8-26/h2,5,12,17H,3-4,6-11,13-14H2,1H3
• InChIKey: LCSRHIRODOAIJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-[1-methyl-3-(thiomorpholine-4-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-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-4-[1-methyl-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]-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): 1.3342439
• LogD (pH = 7.4): 2.7915876
• Log P: 2.983805
• 摩尔折射率: 133.6429 cm^3
• 极化性: 46.394108 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.61
• LOG S: -4.97
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 2