4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 818280
• 分子式: C21H25N3OS
• 平均质量: 367.5077
• 单一同位素质量: 367.17183344
• SMILES: c1(c(nn(c1)CC)C)CN1Cc2c(OC(c3cscc3)C1)ccc(c2)C
• Canonical SMILES: CCn1cc(c(n1)C)CN1CC(Oc2c(C1)cc(C)cc2)c1ccsc1
• InChI: InChI=1S/C21H25N3OS/c1-4-24-12-19(16(3)22-24)11-23-10-18-9-15(2)5-6-20(18)25-21(13-23)17-7-8-26-14-17/h5-9,12,14,21H,4,10-11,13H2,1-3H3
• InChIKey: JHOVHSYTIQFFQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-methyl-2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-7-methyl-2-(3-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3257375
• LogD (pH = 7.4): 3.9576206
• Log P: 4.3040614
• 摩尔折射率: 118.3808 cm^3
• 极化性: 40.929283 Å^3
• 极化表面积: 30.29 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: 4
• 质子供体: 0
• Log P: 4.72
• LOG S: -5.16
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 3