N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)azepan-4-yl]pyridine-4-carboxamide

• ChemBase编号: 566454
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: n1c(sc2c1CCCC2)CN1CCC(NC(=O)c2ccncc2)CCC1
• Canonical SMILES: O=C(c1ccncc1)NC1CCCN(CC1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C20H26N4OS/c25-20(15-7-10-21-11-8-15)22-16-4-3-12-24(13-9-16)14-19-23-17-5-1-2-6-18(17)26-19/h7-8,10-11,16H,1-6,9,12-14H2,(H,22,25)
• InChIKey: IWPZWOAUEHBCLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)azepan-4-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)azepan-4-yl]pyridine-4-carboxamide
• 别名: N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4-azepanyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.273815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09358479
• LogD (pH = 7.4): 1.8051038
• Log P: 2.2891004
• 摩尔折射率: 104.1164 cm^3
• 极化性: 39.798855 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.55
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4