N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

• ChemBase编号: 858573
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: c1(sc2c(c1)CCCC2)C(=O)N(Cc1noc2c1CCCC2)C
• Canonical SMILES: CN(C(=O)c1cc2c(s1)CCCC2)Cc1noc2c1CCCC2
• InChI: InChI=1S/C18H22N2O2S/c1-20(11-14-13-7-3-4-8-15(13)22-19-14)18(21)17-10-12-6-2-5-9-16(12)23-17/h10H,2-9,11H2,1H3
• InChIKey: FPFKJZPXWZJFOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• 别名: N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1556506
• LogD (pH = 7.4): 4.1556516
• Log P: 4.1556516
• 摩尔折射率: 92.2861 cm^3
• 极化性: 34.073547 Å^3
• 极化表面积: 46.34 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: 3.76
• LOG S: -4.82
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3