1-[7-(1-benzothiophen-3-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-methoxypropan-1-one

• ChemBase编号: 407939
• 分子式: C21H21NO4S
• 平均质量: 383.46074
• 单一同位素质量: 383.11912916
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C(=O)CCOC)C3)csc2c1cccc2
• Canonical SMILES: COCCC(=O)N1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C21H21NO4S/c1-25-8-6-20(24)22-7-9-26-21-15(12-22)10-14(11-18(21)23)17-13-27-19-5-3-2-4-16(17)19/h2-5,10-11,13,23H,6-9,12H2,1H3
• InChIKey: HEBRUVPDUUWORI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(1-benzothiophen-3-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-methoxypropan-1-one
• IUPAC传统名: 1-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methoxypropan-1-one
• 别名: 7-(1-benzothien-3-yl)-4-(3-methoxypropanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.597995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0948822
• LogD (pH = 7.4): 3.0921917
• Log P: 3.0949168
• 摩尔折射率: 104.9761 cm^3
• 极化性: 42.78003 Å^3
• 极化表面积: 59.0 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: 4
• 质子供体: 1
• Log P: 4.09
• LOG S: -5.49
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4