1-{4-[7-(morpholin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 520757
• 分子式: C21H24N2O4S
• 平均质量: 400.49126
• 单一同位素质量: 400.14567826
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CCOCC2)cc(sc1)C(=O)C
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)N1CCOc2c(C1)cc(cc2)CN1CCOCC1
• InChI: InChI=1S/C21H24N2O4S/c1-15(24)20-11-18(14-28-20)21(25)23-6-9-27-19-3-2-16(10-17(19)13-23)12-22-4-7-26-8-5-22/h2-3,10-11,14H,4-9,12-13H2,1H3
• InChIKey: SJILGWXHVJRFHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[7-(morpholin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-(4-{[7-(4-morpholinylmethyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.763283
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8288805
• LogD (pH = 7.4): 1.8095568
• Log P: 1.8599404
• 摩尔折射率: 108.9465 cm^3
• 极化性: 41.364784 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -1.57
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4