N-[(1-methylpyrrolidin-3-yl)methyl]-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carboxamide

• ChemBase编号: 864002
• 分子式: C16H24N2OS
• 平均质量: 292.43956
• 单一同位素质量: 292.1609344
• SMILES: c1(sc2c(c1)CCCCC2)C(=O)NCC1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)CNC(=O)c1cc2c(s1)CCCCC2
• InChI: InChI=1S/C16H24N2OS/c1-18-8-7-12(11-18)10-17-16(19)15-9-13-5-3-2-4-6-14(13)20-15/h9,12H,2-8,10-11H2,1H3,(H,17,19)
• InChIKey: UFZYQLWOSVSQCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpyrrolidin-3-yl)methyl]-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carboxamide
• IUPAC传统名: N-[(1-methylpyrrolidin-3-yl)methyl]-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carboxamide
• 别名: N-[(1-methylpyrrolidin-3-yl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.22
• 极化表面积: 32.34 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.656609
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.114257604
• LogD (pH = 7.4): 1.4904777
• Log P: 3.0741007
• 摩尔折射率: 84.5136 cm^3
• 极化性: 31.990742 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3