4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 724173
• 分子式: C27H36N4O2S
• 平均质量: 480.66534
• 单一同位素质量: 480.25589741
• SMILES: c1(c(nn(c1)C)C)CN1Cc2c(c(cc(c3sc(cc3)C)c2)OCC2CN(CCC2)C)OCC1
• Canonical SMILES: CN1CCCC(C1)COc1cc(cc2c1OCCN(C2)Cc1cn(nc1C)C)c1ccc(s1)C
• InChI: InChI=1S/C27H36N4O2S/c1-19-7-8-26(34-19)22-12-23-16-31(17-24-15-30(4)28-20(24)2)10-11-32-27(23)25(13-22)33-18-21-6-5-9-29(3)14-21/h7-8,12-13,15,21H,5-6,9-11,14,16-18H2,1-4H3
• InChIKey: CMBILEFVNDMYDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(1,3-dimethylpyrazol-4-yl)methyl]-9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-9-[(1-methyl-3-piperidinyl)methoxy]-7-(5-methyl-2-thienyl)-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): -0.18894
• LogD (pH = 7.4): 2.7471397
• Log P: 4.310676
• 摩尔折射率: 150.9183 cm^3
• 极化性: 54.82008 Å^3
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.91
• LOG S: -5.46
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 6