4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 699632
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: n1c(onc1CN1Cc2c(c(cc(c3sccc3)c2)OC)OCC1)C1CC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1noc(n1)C1CC1)c1cccs1
• InChI: InChI=1S/C20H21N3O3S/c1-24-16-10-14(17-3-2-8-27-17)9-15-11-23(6-7-25-19(15)16)12-18-21-20(26-22-18)13-4-5-13/h2-3,8-10,13H,4-7,11-12H2,1H3
• InChIKey: PSFPOAXRVYRFDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-9-methoxy-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-9-methoxy-7-(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): 3.5080059
• LogD (pH = 7.4): 3.5750077
• Log P: 3.5759325
• 摩尔折射率: 104.1635 cm^3
• 极化性: 40.704006 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.32
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5