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

• ChemBase编号: 417478
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: n1c(noc1C1CC1)N1Cc2c(c(cc(c3sc(cc3)C)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)c1noc(n1)C1CC1)c1ccc(s1)C
• InChI: InChI=1S/C20H21N3O3S/c1-12-3-6-17(27-12)14-9-15-11-23(7-8-25-18(15)16(10-14)24-2)20-21-19(26-22-20)13-4-5-13/h3,6,9-10,13H,4-5,7-8,11H2,1-2H3
• InChIKey: ONIJWPXVVZJEPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.6488013
• LogD (pH = 7.4): 4.6488023
• Log P: 4.6488023
• 摩尔折射率: 105.541 cm^3
• 极化性: 40.23702 Å^3
• 极化表面积: 60.62 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: 5
• 质子供体: 0
• Log P: 2.41
• LOG S: -4.05
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 4