7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-4-(1H-pyrrol-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 467154
• 分子式: C25H30N2O3S
• 平均质量: 438.5823
• 单一同位素质量: 438.19771383
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)OCC1OCCCC1)OCCN(C2)Cc1[nH]ccc1
• Canonical SMILES: Cc1ccc(s1)c1cc(OCC2CCCCO2)c2c(c1)CN(CCO2)Cc1[nH]ccc1
• InChI: InChI=1S/C25H30N2O3S/c1-18-7-8-24(31-18)19-13-20-15-27(16-21-5-4-9-26-21)10-12-29-25(20)23(14-19)30-17-22-6-2-3-11-28-22/h4-5,7-9,13-14,22,26H,2-3,6,10-12,15-17H2,1H3
• InChIKey: MZGJUEGZKPZFLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-4-(1H-pyrrol-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-4-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(5-methyl-2-thienyl)-4-(1H-pyrrol-2-ylmethyl)-9-(tetrahydro-2H-pyran-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 17.217258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.797192
• LogD (pH = 7.4): 4.994464
• Log P: 5.0855255
• 摩尔折射率: 124.7451 cm^3
• 极化性: 49.51823 Å^3
• 极化表面积: 46.72 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: 4
• 质子供体: 1
• Log P: 5.1
• LOG S: -6.35
• 极化表面积: 46.72 Å^2
• 可自由旋转的化学键: 6