7-(5-methylthiophen-2-yl)-4-(pyrrolidine-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 523124
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: N1(C(=O)C2CNCC2)Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)C1CNCC1
• InChI: InChI=1S/C19H22N2O3S/c1-12-2-3-17(25-12)14-8-15-11-21(19(23)13-4-5-20-10-13)6-7-24-18(15)16(22)9-14/h2-3,8-9,13,20,22H,4-7,10-11H2,1H3
• InChIKey: SIPCFTOMVIOSRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-methylthiophen-2-yl)-4-(pyrrolidine-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(5-methylthiophen-2-yl)-4-(pyrrolidine-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(5-methyl-2-thienyl)-4-(pyrrolidin-3-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.477854
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.83498573
• LogD (pH = 7.4): -0.31477794
• Log P: 1.4229286
• 摩尔折射率: 98.106 cm^3
• 极化性: 38.97302 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: 2.02
• LOG S: -3.54
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2