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

• ChemBase编号: 324560
• 分子式: C26H34N2O3S
• 平均质量: 454.62476
• 单一同位素质量: 454.22901396
• SMILES: N1(C(=O)C2CCC2)Cc2c(c(cc(c3sc(cc3)C)c2)OCC2CN(CCC2)C)OCC1
• Canonical SMILES: CN1CCCC(C1)COc1cc(cc2c1OCCN(C2)C(=O)C1CCC1)c1ccc(s1)C
• InChI: InChI=1S/C26H34N2O3S/c1-18-8-9-24(32-18)21-13-22-16-28(26(29)20-6-3-7-20)11-12-30-25(22)23(14-21)31-17-19-5-4-10-27(2)15-19/h8-9,13-14,19-20H,3-7,10-12,15-17H2,1-2H3
• InChIKey: WEACPQHCSKGHJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutanecarbonyl-9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-cyclobutanecarbonyl-9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(cyclobutylcarbonyl)-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): 1.366764
• LogD (pH = 7.4): 3.0280209
• Log P: 4.4782324
• 摩尔折射率: 129.0822 cm^3
• 极化性: 51.210392 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: 4.52
• LOG S: -5.5
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5