4-(3-methylthiophene-2-carbonyl)-7-(pyrrolidin-1-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 503402
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: C(=O)(c1c(ccs1)C)N1Cc2c(OCC1)ccc(c2)CN1CCCC1
• Canonical SMILES: Cc1ccsc1C(=O)N1CCOc2c(C1)cc(cc2)CN1CCCC1
• InChI: InChI=1S/C20H24N2O2S/c1-15-6-11-25-19(15)20(23)22-9-10-24-18-5-4-16(12-17(18)14-22)13-21-7-2-3-8-21/h4-6,11-12H,2-3,7-10,13-14H2,1H3
• InChIKey: OVOQMGZIGCJZTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methylthiophene-2-carbonyl)-7-(pyrrolidin-1-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(3-methylthiophene-2-carbonyl)-7-(pyrrolidin-1-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(3-methyl-2-thienyl)carbonyl]-7-(1-pyrrolidinylmethyl)-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): 0.35276502
• LogD (pH = 7.4): 2.0281398
• Log P: 3.4400122
• 摩尔折射率: 102.0514 cm^3
• 极化性: 38.64977 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.54
• LOG S: -2.83
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3