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

• ChemBase编号: 556980
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: N1(C(=O)C2(N)CCC2)Cc2c(c(cc(c3sc(cc3)C)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C1(N)CCC1)c1ccc(s1)C
• InChI: InChI=1S/C20H24N2O3S/c1-13-4-5-17(26-13)14-10-15-12-22(19(23)20(21)6-3-7-20)8-9-25-18(15)16(11-14)24-2/h4-5,10-11H,3,6-9,12,21H2,1-2H3
• InChIKey: SMTFJFWAJYTCLF-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]cyclobutan-1-amine
• IUPAC传统名: 1-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]cyclobutan-1-amine
• 别名: (1-{[9-methoxy-7-(5-methyl-2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}cyclobutyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22034614
• LogD (pH = 7.4): 1.8054696
• Log P: 2.9390543
• 摩尔折射率: 102.1234 cm^3
• 极化性: 40.886116 Å^3
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.1
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 3