2-ethyl-7-methoxy-4-(thiophen-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 353079
• 分子式: C17H21NO2S
• 平均质量: 303.41914
• 单一同位素质量: 303.12929992
• SMILES: N1(Cc2c(OC(C1)CC)ccc(c2)OC)Cc1sccc1
• Canonical SMILES: CCC1CN(Cc2cccs2)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C17H21NO2S/c1-3-14-11-18(12-16-5-4-8-21-16)10-13-9-15(19-2)6-7-17(13)20-14/h4-9,14H,3,10-12H2,1-2H3
• InChIKey: SHOJFUCXVLKBFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-7-methoxy-4-(thiophen-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 2-ethyl-7-methoxy-4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 2-ethyl-7-methoxy-4-(2-thienylmethyl)-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): 1.675624
• LogD (pH = 7.4): 3.4177394
• Log P: 4.004227
• 摩尔折射率: 86.0034 cm^3
• 极化性: 33.605408 Å^3
• 极化表面积: 21.7 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: 3
• 质子供体: 0
• Log P: 4.51
• LOG S: -2.83
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 2