2-[(cyclopropylmethyl)sulfanyl]-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)acetamide

• ChemBase编号: 843090
• 分子式: C16H21NO2S
• 平均质量: 291.40844
• 单一同位素质量: 291.12929992
• SMILES: O1c2c(CC(C1)CNC(=O)CSCC1CC1)cccc2
• Canonical SMILES: O=C(NCC1COc2c(C1)cccc2)CSCC1CC1
• InChI: InChI=1S/C16H21NO2S/c18-16(11-20-10-12-5-6-12)17-8-13-7-14-3-1-2-4-15(14)19-9-13/h1-4,12-13H,5-11H2,(H,17,18)
• InChIKey: MHLKMBPOSJRCFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(cyclopropylmethyl)sulfanyl]-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)acetamide
• IUPAC传统名: 2-[(cyclopropylmethyl)sulfanyl]-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)acetamide
• 别名: 2-[(cyclopropylmethyl)thio]-N-(3,4-dihydro-2H-chromen-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.5386
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2722213
• LogD (pH = 7.4): 2.2722213
• Log P: 2.2722213
• 摩尔折射率: 82.306 cm^3
• 极化性: 32.23197 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.75
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 6