3-chloro-N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]thiophene-2-carboxamide

• ChemBase编号: 823758
• 分子式: C19H23ClN2O3S
• 平均质量: 394.91552
• 单一同位素质量: 394.11179129
• SMILES: c1(c(ccs1)Cl)C(=O)NCCN1Cc2c(OC(C1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CCNC(=O)c2sccc2Cl)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C19H23ClN2O3S/c1-3-14-12-22(8-7-21-19(23)18-16(20)6-9-26-18)11-13-10-15(24-2)4-5-17(13)25-14/h4-6,9-10,14H,3,7-8,11-12H2,1-2H3,(H,21,23)
• InChIKey: XGQWMOPTURXWHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]thiophene-2-carboxamide
• IUPAC传统名: 3-chloro-N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]thiophene-2-carboxamide
• 别名: 3-chloro-N-[2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 12.970827
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6449027
• LogD (pH = 7.4): 3.6983771
• Log P: 3.7598357
• 摩尔折射率: 104.2597 cm^3
• 极化性: 40.236248 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 3.97
• LOG S: -4.39
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4