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

• ChemBase编号: 819872
• 分子式: C32H39N3O4S
• 平均质量: 561.73476
• 单一同位素质量: 561.26612774
• SMILES: N1(C(=O)c2ccc(N3CCOCC3)cc2)Cc2c(c(cc(c3sc(cc3)C)c2)OCC2CN(CCC2)C)OCC1
• Canonical SMILES: CN1CCCC(C1)COc1cc(cc2c1OCCN(C2)C(=O)c1ccc(cc1)N1CCOCC1)c1ccc(s1)C
• InChI: InChI=1S/C32H39N3O4S/c1-23-5-10-30(40-23)26-18-27-21-35(32(36)25-6-8-28(9-7-25)34-12-15-37-16-13-34)14-17-38-31(27)29(19-26)39-22-24-4-3-11-33(2)20-24/h5-10,18-19,24H,3-4,11-17,20-22H2,1-2H3
• InChIKey: JEQOHRDYGFOKHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-4-[4-(morpholin-4-yl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-4-[4-(morpholin-4-yl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-[(1-methyl-3-piperidinyl)methoxy]-7-(5-methyl-2-thienyl)-4-[4-(4-morpholinyl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8861184
• LogD (pH = 7.4): 3.5473778
• Log P: 4.9975853
• 摩尔折射率: 161.2556 cm^3
• 极化性: 62.415207 Å^3
• 极化表面积: 54.48 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: 5.97
• LOG S: -6.69
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 6