N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-methylpiperidine-1-sulfonamide

• ChemBase编号: 414716
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: S(=O)(=O)(N1CCC(CC1)C)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNS(=O)(=O)N1CCC(CC1)C
• InChI: InChI=1S/C17H26N2O4S/c1-13-6-8-19(9-7-13)24(20,21)18-11-14-10-15-4-3-5-16(22-2)17(15)23-12-14/h3-5,13-14,18H,6-12H2,1-2H3
• InChIKey: VOTRLFKNYURADF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-methylpiperidine-1-sulfonamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-methylpiperidine-1-sulfonamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-4-methylpiperidine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.761961
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4478959
• LogD (pH = 7.4): 1.4477308
• Log P: 1.4478979
• 摩尔折射率: 93.1575 cm^3
• 极化性: 37.265354 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.71
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 3