N-({1-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide

• ChemBase编号: 576417
• 分子式: C21H27N3O4S2
• 平均质量: 449.58678
• 单一同位素质量: 449.14429836
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)CN2Cc3c(OCC2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNS(=O)(=O)c1cccs1)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H27N3O4S2/c25-20(16-23-10-11-28-19-7-2-1-6-18(19)15-23)24-9-3-5-17(14-24)13-22-30(26,27)21-8-4-12-29-21/h1-2,4,6-8,12,17,22H,3,5,9-11,13-16H2
• InChIKey: AGZDMUSAIIYJMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• IUPAC传统名: N-({1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• 别名: N-({1-[2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)acetyl]-3-piperidinyl}methyl)-2-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.800838
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7279596
• LogD (pH = 7.4): 1.7225838
• Log P: 1.7920239
• 摩尔折射率: 116.3556 cm^3
• 极化性: 46.130707 Å^3
• 极化表面积: 78.95 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: 6
• 质子供体: 1
• Log P: 2.51
• LOG S: -2.93
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5