9-methoxy-7-(5-methylthiophen-2-yl)-4-(propan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 830962
• 分子式: C18H23NO2S
• 平均质量: 317.44572
• 单一同位素质量: 317.14494998
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OC)OCCN(C1)C(C)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(C)C)c1ccc(s1)C
• InChI: InChI=1S/C18H23NO2S/c1-12(2)19-7-8-21-18-15(11-19)9-14(10-16(18)20-4)17-6-5-13(3)22-17/h5-6,9-10,12H,7-8,11H2,1-4H3
• InChIKey: NVKXPUWJUPMEMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(5-methylthiophen-2-yl)-4-(propan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-isopropyl-9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-isopropyl-9-methoxy-7-(5-methyl-2-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): 2.0784373
• LogD (pH = 7.4): 3.7871735
• Log P: 4.2713923
• 摩尔折射率: 91.8079 cm^3
• 极化性: 36.740383 Å^3
• 极化表面积: 21.7 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: 5.14
• LOG S: -3.9
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 1