N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 396536
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: n1c(scc1C)CN(C(=O)C1Cc2c(OCC1)cccc2)C
• Canonical SMILES: O=C(N(Cc1scc(n1)C)C)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H20N2O2S/c1-12-11-22-16(18-12)10-19(2)17(20)14-7-8-21-15-6-4-3-5-13(15)9-14/h3-6,11,14H,7-10H2,1-2H3
• InChIKey: LDBUUMWKQVZRQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1954105
• LogD (pH = 7.4): 2.1955552
• Log P: 2.1955569
• 摩尔折射率: 86.6278 cm^3
• 极化性: 33.50754 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.16
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3