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

• ChemBase编号: 543307
• 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)Cc1cscc1
• Canonical SMILES: CCC1CN(Cc2cscc2)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C17H21NO2S/c1-3-15-11-18(9-13-6-7-21-12-13)10-14-8-16(19-2)4-5-17(14)20-15/h4-8,12,15H,3,9-11H2,1-2H3
• InChIKey: GQAFMSBNPJFTPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-7-methoxy-4-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 2-ethyl-7-methoxy-4-(thiophen-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 2-ethyl-7-methoxy-4-(3-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): 1.7645828
• LogD (pH = 7.4): 3.4461496
• Log P: 3.8717875
• 摩尔折射率: 86.2193 cm^3
• 极化性: 33.60275 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: -2.85
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 2