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

• ChemBase编号: 723625
• 分子式: C25H32N2O3S
• 平均质量: 440.59818
• 单一同位素质量: 440.21336389
• SMILES: N1(C(=O)C2CC2)Cc2c(c(cc(c3sc(cc3)C)c2)OCC2CN(CCC2)C)OCC1
• Canonical SMILES: CN1CCCC(C1)COc1cc(cc2c1OCCN(C2)C(=O)C1CC1)c1ccc(s1)C
• InChI: InChI=1S/C25H32N2O3S/c1-17-5-8-23(31-17)20-12-21-15-27(25(28)19-6-7-19)10-11-29-24(21)22(13-20)30-16-18-4-3-9-26(2)14-18/h5,8,12-13,18-19H,3-4,6-7,9-11,14-16H2,1-2H3
• InChIKey: QHSDSWAOXVERJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopropanecarbonyl-9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-cyclopropanecarbonyl-9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(cyclopropylcarbonyl)-9-[(1-methyl-3-piperidinyl)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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9221954
• LogD (pH = 7.4): 2.5834522
• Log P: 4.0336633
• 摩尔折射率: 124.4812 cm^3
• 极化性: 49.36749 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.96
• LOG S: -5.17
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5