7-chloro-2-methyl-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: 669990
• 分子式: C18H19ClN4O2S
• 平均质量: 390.88706
• 单一同位素质量: 390.09172455
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1Cc2c(OC(C1)C)ccc(c2)Cl
• Canonical SMILES: CC1CN(Cc2ccc(o2)Sc2nncn2C)Cc2c(O1)ccc(c2)Cl
• InChI: InChI=1S/C18H19ClN4O2S/c1-12-8-23(9-13-7-14(19)3-5-16(13)24-12)10-15-4-6-17(25-15)26-18-21-20-11-22(18)2/h3-7,11-12H,8-10H2,1-2H3
• InChIKey: QRBAVCFZFOJPLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-2-methyl-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: 7-chloro-2-methyl-4-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-2-methyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6837635
• LogD (pH = 7.4): 3.468622
• Log P: 3.4978306
• 摩尔折射率: 104.8004 cm^3
• 极化性: 39.715256 Å^3
• 极化表面积: 56.32 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: 6
• 质子供体: 0
• Log P: 3.51
• LOG S: -4.53
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 4