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

• ChemBase编号: 547592
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: N1(C(=O)C2OCCNC2)Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)C1CNCCO1
• InChI: InChI=1S/C19H22N2O4S/c1-12-2-3-17(26-12)13-8-14-11-21(5-7-25-18(14)15(22)9-13)19(23)16-10-20-4-6-24-16/h2-3,8-9,16,20,22H,4-7,10-11H2,1H3
• InChIKey: UKTRFDPRWKHAFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.52811
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.111936145
• LogD (pH = 7.4): 1.5812945
• Log P: 1.9452798
• 摩尔折射率: 99.3835 cm^3
• 极化性: 39.674526 Å^3
• 极化表面积: 71.03 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: 5
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.94
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 2