7-(1-benzothiophen-3-yl)-4-[(2R)-pyrrolidine-2-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 437742
• 分子式: C22H22N2O3S
• 平均质量: 394.48668
• 单一同位素质量: 394.13511357
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C(=O)[C@@H]2NCCC2)C3)csc2c1cccc2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2)[C@H]1CCCN1
• InChI: InChI=1S/C22H22N2O3S/c25-19-11-14(17-13-28-20-6-2-1-4-16(17)20)10-15-12-24(8-9-27-21(15)19)22(26)18-5-3-7-23-18/h1-2,4,6,10-11,13,18,23,25H,3,5,7-9,12H2/t18-/m1/s1
• InChIKey: KPAILNBMGWBLIX-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzothiophen-3-yl)-4-[(2R)-pyrrolidine-2-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(1-benzothiophen-3-yl)-4-[(2R)-pyrrolidine-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(1-benzothien-3-yl)-4-D-prolyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.39267
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.04433748
• LogD (pH = 7.4): 0.84455955
• Log P: 2.4525526
• 摩尔折射率: 109.2439 cm^3
• 极化性: 44.73891 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.86
• LOG S: -5.37
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2