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

• ChemBase编号: 834499
• 分子式: C29H34N2O4S
• 平均质量: 506.65626
• 单一同位素质量: 506.22392858
• SMILES: N1(C(=O)c2cc(OC)ccc2)Cc2c(c(cc(c3sc(cc3)C)c2)OCC2CN(CCC2)C)OCC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCOc2c(C1)cc(cc2OCC1CCCN(C1)C)c1ccc(s1)C
• InChI: InChI=1S/C29H34N2O4S/c1-20-9-10-27(36-20)23-14-24-18-31(29(32)22-7-4-8-25(15-22)33-3)12-13-34-28(24)26(16-23)35-19-21-6-5-11-30(2)17-21/h4,7-10,14-16,21H,5-6,11-13,17-19H2,1-3H3
• InChIKey: IPUXYZHUKIELJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methoxybenzoyl)-9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(3-methoxybenzoyl)-9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(3-methoxybenzoyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8389049
• LogD (pH = 7.4): 3.5001633
• Log P: 4.9503703
• 摩尔折射率: 144.2157 cm^3
• 极化性: 56.46552 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.87
• LOG S: -6.3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5