3-(8-chloro-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 480287
• 分子式: C21H26ClN3O2S
• 平均质量: 419.96804
• 单一同位素质量: 419.14342577
• SMILES: N1(C(=O)CCN2Cc3c(OC(C2)CC)cc(cc3)Cl)C(c2nccs2)CCC1
• Canonical SMILES: CCC1CN(CCC(=O)N2CCCC2c2nccs2)Cc2c(O1)cc(Cl)cc2
• InChI: InChI=1S/C21H26ClN3O2S/c1-2-17-14-24(13-15-5-6-16(22)12-19(15)27-17)10-7-20(26)25-9-3-4-18(25)21-23-8-11-28-21/h5-6,8,11-12,17-18H,2-4,7,9-10,13-14H2,1H3
• InChIKey: LDPZLSXXAAZIHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(8-chloro-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(8-chloro-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]propan-1-one
• 别名: 8-chloro-2-ethyl-4-{3-oxo-3-[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]propyl}-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): 1.5096742
• LogD (pH = 7.4): 3.1699848
• Log P: 3.55818
• 摩尔折射率: 111.6764 cm^3
• 极化性: 43.63686 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 3.77
• LOG S: -4.79
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4