N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 734627
• 分子式: C17H19ClN2O2S
• 平均质量: 350.86296
• 单一同位素质量: 350.08557654
• SMILES: s1c(c(nc1CCNC(=O)C1Cc2c(OCC1)cccc2)C)Cl
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCc1nc(c(s1)Cl)C
• InChI: InChI=1S/C17H19ClN2O2S/c1-11-16(18)23-15(20-11)6-8-19-17(21)13-7-9-22-14-5-3-2-4-12(14)10-13/h2-5,13H,6-10H2,1H3,(H,19,21)
• InChIKey: YNBBLSQWTFLAEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.453434
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.978907
• LogD (pH = 7.4): 2.9789338
• Log P: 2.9789343
• 摩尔折射率: 90.3952 cm^3
• 极化性: 35.475975 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 3.57
• LOG S: -4.81
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4