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

• ChemBase编号: 600866
• 分子式: C32H36N4O3S
• 平均质量: 556.71824
• 单一同位素质量: 556.25081203
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)Cc2c(c(cc(c3sc(cc3)C)c2)OCC2CN(CCC2)C)OCC1
• Canonical SMILES: CN1CCCC(C1)COc1cc(cc2c1OCCN(C2)C(=O)c1cccc(c1)Cn1cccn1)c1ccc(s1)C
• InChI: InChI=1S/C32H36N4O3S/c1-23-9-10-30(40-23)27-17-28-21-35(32(37)26-8-3-6-24(16-26)20-36-13-5-11-33-36)14-15-38-31(28)29(18-27)39-22-25-7-4-12-34(2)19-25/h3,5-6,8-11,13,16-18,25H,4,7,12,14-15,19-22H2,1-2H3
• InChIKey: CZZRJWORNLZJDH-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-[3-(1H-pyrazol-1-ylmethyl)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-[3-(pyrazol-1-ylmethyl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-[(1-methyl-3-piperidinyl)methoxy]-7-(5-methyl-2-thienyl)-4-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-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): 2.148786
• LogD (pH = 7.4): 3.8101661
• Log P: 5.260375
• 摩尔折射率: 171.2685 cm^3
• 极化性: 62.11092 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.52
• LOG S: -7.67
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 7