2-ethyl-7-methoxy-4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 389287
• 分子式: C20H24N4O3S
• 平均质量: 400.49456
• 单一同位素质量: 400.15691165
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1Cc2c(OC(C1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(Cc2ccc(o2)Sc2nncn2C)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C20H24N4O3S/c1-4-15-11-24(10-14-9-16(25-3)5-7-18(14)26-15)12-17-6-8-19(27-17)28-20-22-21-13-23(20)2/h5-9,13,15H,4,10-12H2,1-3H3
• InChIKey: HLILKBHMLPPMMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-7-methoxy-4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 2-ethyl-7-methoxy-4-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 2-ethyl-7-methoxy-4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-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): 1.8680043
• LogD (pH = 7.4): 3.1450124
• Log P: 3.2586372
• 摩尔折射率: 110.9828 cm^3
• 极化性: 42.19599 Å^3
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.28
• LOG S: -3.79
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 4