1-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 497181
• 分子式: C20H22N2O4S
• 平均质量: 386.46468
• 单一同位素质量: 386.13002819
• SMILES: C1(C(=O)N2Cc3c(c(cc(c4sc(cc4)C)c3)OC)OCC2)(CC1)C(=O)N
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C1(CC1)C(=O)N)c1ccc(s1)C
• InChI: InChI=1S/C20H22N2O4S/c1-12-3-4-16(27-12)13-9-14-11-22(19(24)20(5-6-20)18(21)23)7-8-26-17(14)15(10-13)25-2/h3-4,9-10H,5-8,11H2,1-2H3,(H2,21,23)
• InChIKey: QSPKNUHHWOVMDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-{[9-methoxy-7-(5-methyl-2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.577746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4454641
• LogD (pH = 7.4): 2.4454641
• Log P: 2.4454641
• 摩尔折射率: 102.3513 cm^3
• 极化性: 40.583076 Å^3
• 极化表面积: 81.86 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: 1.42
• LOG S: -3.23
• 极化表面积: 81.86 Å^2
• 可自由旋转的化学键: 4