methyl N-{1-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl}carbamate

• ChemBase编号: 371030
• 分子式: C19H22N2O5S
• 平均质量: 390.45338
• 单一同位素质量: 390.12494281
• SMILES: N1(C(=O)C(NC(=O)OC)C)Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: COC(=O)NC(C(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)C
• InChI: InChI=1S/C19H22N2O5S/c1-11-4-5-16(27-11)13-8-14-10-21(6-7-26-17(14)15(22)9-13)18(23)12(2)20-19(24)25-3/h4-5,8-9,12,22H,6-7,10H2,1-3H3,(H,20,24)
• InChIKey: NLLXLCRAMMAQTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{1-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl}carbamate
• IUPAC传统名: methyl N-{1-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl}carbamate
• 别名: methyl {2-[9-hydroxy-7-(5-methyl-2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-1-methyl-2-oxoethyl}carbamate

理论计算性质

JChem

• Acid pKa: 9.521034
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6617405
• LogD (pH = 7.4): 2.6585307
• Log P: 2.6617818
• 摩尔折射率: 101.3504 cm^3
• 极化性: 40.112118 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.42
• LOG S: -4.11
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 4