9-methoxy-4-[2-(1-methylpyrrolidin-2-yl)ethyl]-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 479395
• 分子式: C21H28N2O2S
• 平均质量: 372.52422
• 单一同位素质量: 372.18714915
• SMILES: c12c(c(cc(c3sccc3)c1)OC)OCCN(C2)CCC1N(CCC1)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)CCC1CCCN1C)c1cccs1
• InChI: InChI=1S/C21H28N2O2S/c1-22-8-3-5-18(22)7-9-23-10-11-25-21-17(15-23)13-16(14-19(21)24-2)20-6-4-12-26-20/h4,6,12-14,18H,3,5,7-11,15H2,1-2H3
• InChIKey: PAKAFSDOOTZWIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-4-[2-(1-methylpyrrolidin-2-yl)ethyl]-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-4-[2-(1-methylpyrrolidin-2-yl)ethyl]-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-4-[2-(1-methylpyrrolidin-2-yl)ethyl]-7-(2-thienyl)-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): -1.1200542
• LogD (pH = 7.4): 0.9436436
• Log P: 3.3963172
• 摩尔折射率: 107.6799 cm^3
• 极化性: 43.147163 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.65
• LOG S: -4.03
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5