4-cyclopropanecarbonyl-9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 553122
• 分子式: C19H21NO3S
• 平均质量: 343.43994
• 单一同位素质量: 343.12421454
• SMILES: N1(C(=O)C2CC2)Cc2c(c(cc(c3sc(cc3)C)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C1CC1)c1ccc(s1)C
• InChI: InChI=1S/C19H21NO3S/c1-12-3-6-17(24-12)14-9-15-11-20(19(21)13-4-5-13)7-8-23-18(15)16(10-14)22-2/h3,6,9-10,13H,4-5,7-8,11H2,1-2H3
• InChIKey: DHASAYGFJISBEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopropanecarbonyl-9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-cyclopropanecarbonyl-9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(cyclopropylcarbonyl)-9-methoxy-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5046997
• LogD (pH = 7.4): 3.5047
• Log P: 3.5047
• 摩尔折射率: 94.3109 cm^3
• 极化性: 37.5174 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.33
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 2