2,7-dimethyl-4-[(5-methylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 337297
• 分子式: C17H21NOS
• 平均质量: 287.41974
• 单一同位素质量: 287.1343853
• SMILES: N1(Cc2c(OC(C1)C)ccc(c2)C)Cc1sc(cc1)C
• Canonical SMILES: CC1CN(Cc2ccc(s2)C)Cc2c(O1)ccc(c2)C
• InChI: InChI=1S/C17H21NOS/c1-12-4-7-17-15(8-12)10-18(9-13(2)19-17)11-16-6-5-14(3)20-16/h4-8,13H,9-11H2,1-3H3
• InChIKey: MXPTVRJYDSVEJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,7-dimethyl-4-[(5-methylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 2,7-dimethyl-4-[(5-methylthiophen-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 2,7-dimethyl-4-[(5-methyl-2-thienyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0371642
• LogD (pH = 7.4): 3.8054903
• Log P: 4.798658
• 摩尔折射率: 85.1137 cm^3
• 极化性: 32.779133 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.89
• LOG S: -3.9
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 2