8-methoxy-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 553167
• 分子式: C15H19N5O3S
• 平均质量: 349.40806
• 单一同位素质量: 349.12086049
• SMILES: c1(n(nnn1)C)SCCNC(=O)C1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C15H19N5O3S/c1-20-15(17-18-19-20)24-7-6-16-14(21)11-8-10-4-3-5-12(22-2)13(10)23-9-11/h3-5,11H,6-9H2,1-2H3,(H,16,21)
• InChIKey: RLTPUGKKBNCOGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.851766
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1717143
• LogD (pH = 7.4): 1.1717143
• Log P: 1.1717143
• 摩尔折射率: 103.7008 cm^3
• 极化性: 34.624374 Å^3
• 极化表面积: 91.16 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: 6
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.22
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 6